HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1715",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1713",
"results": [
{
"id": "mp-720670",
"created_at": "2022-09-04T14:43:01.460313Z",
"structure_string": "Na10 Zn7 Sn7 H24 S26 O12\n1.0\n11.063218 -6.382819 0.000000\n11.063218 6.382819 0.000000\n7.380711 0.000000 10.424024\nNa Zn Sn H S O\n10 7 7 24 26 12\ndirect\n0.749779 0.749779 0.749779 Na\n0.644266 0.644266 0.644266 Na\n0.650386 0.648769 0.060338 Na\n0.648769 0.060338 0.650386 Na\n0.060338 0.650386 0.648769 Na\n0.567910 0.141853 0.142727 Na\n0.141853 0.142727 0.567910 Na\n0.249732 0.249732 0.249732 Na\n0.142727 0.567910 0.141853 Na\n0.145209 0.145209 0.145209 Na\n0.924453 0.924453 0.924453 Zn\n0.923482 0.924023 0.224549 Zn\n0.924023 0.224549 0.923482 Zn\n0.224549 0.923482 0.924023 Zn\n0.740416 0.419124 0.421907 Zn\n0.421907 0.740416 0.419124 Zn\n0.419124 0.421907 0.740416 Zn\n0.749908 0.751157 0.249214 Sn\n0.751157 0.249214 0.749908 Sn\n0.249214 0.749908 0.751157 Sn\n0.762113 0.248668 0.239895 Sn\n0.426612 0.426612 0.426612 Sn\n0.239895 0.762113 0.248668 Sn\n0.248668 0.239895 0.762113 Sn\n0.923745 0.902613 0.647954 H\n0.902613 0.647954 0.923745 H\n0.923810 0.526745 0.902252 H\n0.902252 0.923810 0.526745 H\n0.647954 0.923745 0.902613 H\n0.922926 0.647458 0.526503 H\n0.899756 0.526113 0.647960 H\n0.526745 0.902252 0.923810 H\n0.647458 0.526503 0.922926 H\n0.647960 0.899756 0.526113 H\n0.526503 0.922926 0.647458 H\n0.526113 0.647960 0.899756 H\n0.421929 0.145898 0.403873 H\n0.403873 0.421929 0.145898 H\n0.423410 0.402005 0.025417 H\n0.402005 0.025417 0.423410 H\n0.145898 0.403873 0.421929 H\n0.424151 0.025866 0.147401 H\n0.404021 0.147242 0.026445 H\n0.025417 0.423410 0.402005 H\n0.147401 0.424151 0.025866 H\n0.147242 0.026445 0.404021 H\n0.025866 0.147401 0.424151 H\n0.026445 0.404021 0.147242 H\n0.999919 0.999919 0.999919 S\n0.923325 0.307380 0.714240 S\n0.714240 0.923325 0.307380 S\n0.923298 0.714799 0.056075 S\n0.804278 0.557335 0.425052 S\n0.714799 0.056075 0.923298 S\n0.805123 0.212074 0.556766 S\n0.557335 0.425052 0.804278 S\n0.307380 0.714240 0.923325 S\n0.800568 0.428090 0.213697 S\n0.425052 0.804278 0.557335 S\n0.924313 0.052353 0.307956 S\n0.556766 0.805123 0.212074 S\n0.503831 0.503831 0.503831 S\n0.428090 0.213697 0.800568 S\n0.713604 0.305121 0.055660 S\n0.212074 0.556766 0.805123 S\n0.560440 0.210864 0.421432 S\n0.056075 0.923298 0.714799 S\n0.213697 0.800568 0.428090 S\n0.421432 0.560440 0.210864 S\n0.307956 0.924313 0.052353 S\n0.210864 0.421432 0.560440 S\n0.305121 0.055660 0.713604 S\n0.052353 0.307956 0.924313 S\n0.055660 0.713604 0.305121 S\n0.879194 0.621164 0.879982 O\n0.879982 0.879194 0.621164 O\n0.882173 0.619306 0.621189 O\n0.621164 0.879982 0.879194 O\n0.621189 0.882173 0.619306 O\n0.619306 0.621189 0.882173 O\n0.379521 0.379280 0.119437 O\n0.379280 0.119437 0.379521 O\n0.119437 0.379521 0.379280 O\n0.378844 0.119691 0.120641 O\n0.119691 0.120641 0.378844 O\n0.120641 0.378844 0.119691 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Na",
"Zn",
"Sn",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S-Sn-Zn",
"density": 2.8972559489188834,
"density_atomic": 0.0584169735739005,
"volume": 1472.174861835414,
"volume_molar": 10.308888652681878,
"formula_full": "Na10 Zn7 Sn7 H24 S26 O12",
"formula_reduced": "Na10Zn7Sn7H24(S13O6)2",
"formula_anonymous": "A7B7C10D12E24F26",
"energy": -396.21246736,
"energy_per_atom": -4.607121713488372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.89046736,
"band_gap": 1.9307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.135000Z",
"spacegroup": 146
},
{
"id": "mp-1224288",
"created_at": "2022-09-04T14:43:06.450425Z",
"structure_string": "La12 Si4 Mo16 O56\n1.0\n6.117732 0.000000 0.000000\n0.000000 10.911704 0.000000\n0.000000 0.000000 18.283953\nLa Si Mo O\n12 4 16 56\ndirect\n0.746768 0.203429 0.029721 La\n0.746768 0.296571 0.529721 La\n0.246768 0.796571 0.970279 La\n0.246768 0.703429 0.470279 La\n0.753289 0.980046 0.841870 La\n0.753289 0.519954 0.341870 La\n0.253289 0.019954 0.158130 La\n0.253289 0.480046 0.658130 La\n0.750409 0.628700 0.832852 La\n0.750409 0.871300 0.332852 La\n0.250409 0.371300 0.167148 La\n0.250409 0.128700 0.667148 La\n0.747607 0.600314 0.556138 Si\n0.747607 0.899686 0.056138 Si\n0.247607 0.399686 0.443862 Si\n0.247607 0.100314 0.943862 Si\n0.751488 0.367944 0.702944 Mo\n0.751488 0.132056 0.202944 Mo\n0.251488 0.632056 0.297056 Mo\n0.251488 0.867944 0.797056 Mo\n0.490414 0.321884 0.847417 Mo\n0.008683 0.182137 0.343597 Mo\n0.990414 0.678116 0.152583 Mo\n0.508683 0.817863 0.656403 Mo\n0.508683 0.682137 0.156403 Mo\n0.990414 0.821884 0.652583 Mo\n0.008683 0.317863 0.843597 Mo\n0.490414 0.178116 0.347417 Mo\n0.748575 0.505168 0.003854 Mo\n0.248575 0.494832 0.996146 Mo\n0.248575 0.005168 0.496146 Mo\n0.748575 0.994832 0.503854 Mo\n0.259430 0.907605 0.595174 O\n0.259430 0.592395 0.095174 O\n0.759430 0.092395 0.404826 O\n0.759430 0.407605 0.904826 O\n0.518013 0.677132 0.573713 O\n0.976578 0.822949 0.072060 O\n0.018013 0.322868 0.426287 O\n0.476578 0.177051 0.927940 O\n0.476578 0.322949 0.427940 O\n0.018013 0.177132 0.926287 O\n0.976578 0.677051 0.572060 O\n0.518013 0.822868 0.073713 O\n0.755605 0.266481 0.290253 O\n0.755605 0.233519 0.790253 O\n0.255605 0.733519 0.709747 O\n0.255605 0.766481 0.209747 O\n0.746001 0.541236 0.474216 O\n0.746001 0.958764 0.974216 O\n0.246001 0.458764 0.525784 O\n0.246001 0.041236 0.025784 O\n0.498010 0.297540 0.647047 O\n0.003480 0.200403 0.146093 O\n0.998010 0.702460 0.352953 O\n0.503480 0.799597 0.853907 O\n0.503480 0.700403 0.353907 O\n0.998010 0.797540 0.852953 O\n0.003480 0.299597 0.646093 O\n0.498010 0.202460 0.147047 O\n0.500025 0.112720 0.541067 O\n0.998245 0.392669 0.044150 O\n0.000025 0.887280 0.458933 O\n0.498245 0.607331 0.955850 O\n0.498245 0.892669 0.455850 O\n0.000025 0.612720 0.958933 O\n0.998245 0.107331 0.544150 O\n0.500025 0.387280 0.041067 O\n0.239064 0.235623 0.784665 O\n0.239064 0.264377 0.284665 O\n0.739064 0.764377 0.215335 O\n0.739064 0.735623 0.715335 O\n0.024087 0.535856 0.235683 O\n0.480593 0.963289 0.735790 O\n0.524087 0.464144 0.764317 O\n0.980593 0.036711 0.264210 O\n0.980593 0.463289 0.764210 O\n0.524087 0.035856 0.264317 O\n0.480593 0.536711 0.235790 O\n0.024087 0.964144 0.735683 O\n0.743909 0.484761 0.613006 O\n0.743909 0.015239 0.113006 O\n0.243909 0.515239 0.386994 O\n0.243909 0.984761 0.886994 O\n0.233928 0.089066 0.400902 O\n0.233928 0.410934 0.900902 O\n0.733928 0.910934 0.599098 O\n0.733928 0.589066 0.099098 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"La",
"Si",
"Mo",
"O"
],
"chemical_system": "La-Mo-O-Si",
"density": 5.7279623156024915,
"density_atomic": 0.07209905153211597,
"volume": 1220.5431018853426,
"volume_molar": 8.352593594546084,
"formula_full": "La12 Si4 Mo16 O56",
"formula_reduced": "La3Si(Mo2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -778.93088444,
"energy_per_atom": -8.851487323181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -689.22688444,
"band_gap": 1.3370999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0003607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.909000Z",
"spacegroup": 33
},
{
"id": "mp-1046324",
"created_at": "2022-09-04T14:43:01.511763Z",
"structure_string": "Ca4 Fe4 O8\n1.0\n3.326904 0.000000 0.000000\n0.834890 8.216339 0.000000\n0.097833 0.702746 8.771161\nCa Fe O\n4 4 8\ndirect\n0.185750 0.197720 0.961127 Ca\n0.814250 0.802280 0.038873 Ca\n0.129372 0.399884 0.271526 Ca\n0.870628 0.600116 0.728474 Ca\n0.316624 0.914929 0.731031 Fe\n0.655012 0.239996 0.638668 Fe\n0.344988 0.760004 0.361332 Fe\n0.683376 0.085071 0.268969 Fe\n0.248399 0.965627 0.178308 O\n0.319870 0.750800 0.581442 O\n0.680130 0.249200 0.418558 O\n0.751601 0.034373 0.821692 O\n0.339071 0.705557 0.893116 O\n0.153403 0.340612 0.724630 O\n0.660929 0.294443 0.106884 O\n0.846597 0.659388 0.275370 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 3.543871360076865,
"density_atomic": 0.06673355807404446,
"volume": 239.75943231210812,
"volume_molar": 9.024156562007546,
"formula_full": "Ca4 Fe4 O8",
"formula_reduced": "CaFeO2",
"formula_anonymous": "ABC2",
"energy": -117.61762336,
"energy_per_atom": -7.35110146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.09762336,
"band_gap": 1.1342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0001036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.705000Z",
"spacegroup": 2
},
{
"id": "mp-1224643",
"created_at": "2022-09-04T14:43:01.590288Z",
"structure_string": "Hg4 I12 N4\n1.0\n-0.316880 0.000000 -8.933895\n0.000000 -10.869437 0.000000\n-11.980894 0.000000 -0.335285\nHg I N\n4 12 4\ndirect\n0.475970 0.601417 0.364808 Hg\n0.975970 0.898583 0.864808 Hg\n0.524030 0.398583 0.635192 Hg\n0.024030 0.101417 0.135192 Hg\n0.468674 0.340385 0.157569 I\n0.968674 0.159615 0.657569 I\n0.531326 0.659615 0.842431 I\n0.031326 0.840385 0.342431 I\n0.727833 0.500150 0.460811 I\n0.227833 0.999850 0.960811 I\n0.272167 0.499850 0.539189 I\n0.772167 0.000150 0.039189 I\n0.414385 0.765894 0.210169 I\n0.914385 0.734106 0.710169 I\n0.585615 0.234106 0.789831 I\n0.085615 0.265894 0.289831 I\n0.329553 0.639951 0.914987 N\n0.829553 0.860049 0.414987 N\n0.670447 0.360049 0.085013 N\n0.170447 0.139951 0.585013 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hg",
"I",
"N"
],
"chemical_system": "Hg-I-N",
"density": 3.402095706830949,
"density_atomic": 0.017207753478777513,
"volume": 1162.2667668191662,
"volume_molar": 34.996670352275586,
"formula_full": "Hg4 I12 N4",
"formula_reduced": "HgI3N",
"formula_anonymous": "ABC3",
"energy": -47.00800846,
"energy_per_atom": -2.350400423,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.01600846,
"band_gap": 1.6452,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9993218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.803000Z",
"spacegroup": 14
},
{
"id": "mp-1033259",
"created_at": "2022-09-04T14:43:08.033510Z",
"structure_string": "Mg6 Cd1 Bi1 O8\n1.0\n9.189305 -0.000000 0.000000\n-0.000000 4.574871 0.000000\n0.000000 0.000000 4.574871\nMg Cd Bi O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.235133 0.000000 0.500000 Mg\n0.764867 -0.000000 0.500000 Mg\n0.235133 0.500000 -0.000000 Mg\n0.764867 0.500000 0.000000 Mg\n-0.000000 -0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Bi\n0.247836 -0.000000 -0.000000 O\n0.752164 0.000000 0.000000 O\n0.252922 0.500000 0.500000 O\n0.747078 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-Mg-O",
"density": 5.1390608585960456,
"density_atomic": 0.08319162570497358,
"volume": 192.32705052238745,
"volume_molar": 7.238878563759055,
"formula_full": "Mg6 Cd1 Bi1 O8",
"formula_reduced": "Mg6CdBiO8",
"formula_anonymous": "ABC6D8",
"energy": -90.73715772,
"energy_per_atom": -5.6710723575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.24115772,
"band_gap": 2.6208,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.149000Z",
"spacegroup": 123
},
{
"id": "mp-1112146",
"created_at": "2022-09-04T14:43:01.752387Z",
"structure_string": "Cs2 Na1 Pr1 Br6\n1.0\n0.000000 5.854102 5.854102\n5.854102 0.000000 5.854102\n5.854102 5.854102 0.000000\nCs Na Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.751738 0.248262 0.248262 Br\n0.248262 0.248262 0.751738 Br\n0.248262 0.751738 0.751738 Br\n0.248262 0.751738 0.248262 Br\n0.751738 0.248262 0.751738 Br\n0.751738 0.751738 0.248262 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-Na-Pr",
"density": 3.762403286769731,
"density_atomic": 0.024922359068571143,
"volume": 401.24612491482424,
"volume_molar": 24.163606436416146,
"formula_full": "Cs2 Na1 Pr1 Br6",
"formula_reduced": "Cs2NaPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.25732739,
"energy_per_atom": -3.925732739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.05332739,
"band_gap": 4.1252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.366000Z",
"spacegroup": 225
},
{
"id": "mp-1043451",
"created_at": "2022-09-04T14:42:57.866959Z",
"structure_string": "Ti4 Zn2 P4 O20\n1.0\n0.000000 5.618462 8.446539\n3.584887 0.000000 8.446539\n3.584887 5.618462 0.000000\nTi Zn P O\n4 2 4 20\ndirect\n0.888224 0.382196 0.374489 Ti\n0.355091 0.374489 0.382196 Ti\n0.867804 0.361776 0.894909 Ti\n0.875511 0.894909 0.361776 Ti\n0.516131 0.983869 0.983869 Zn\n0.266131 0.733869 0.733869 Zn\n0.030049 0.551396 0.963796 P\n0.698604 0.219951 0.795241 P\n0.454759 0.963796 0.551396 P\n0.286204 0.795241 0.219951 P\n0.593513 0.722797 0.440344 O\n0.656716 0.180831 0.337354 O\n0.301811 0.668499 0.422307 O\n0.809656 0.006654 0.656487 O\n0.216114 0.089034 0.757457 O\n0.429333 0.098188 0.351643 O\n0.069169 0.593284 0.424901 O\n0.825099 0.337354 0.180831 O\n0.912646 0.424901 0.593284 O\n0.160966 0.033886 0.312606 O\n0.243346 0.440344 0.722797 O\n0.492543 0.312606 0.033886 O\n0.937394 0.757457 0.089034 O\n0.151812 0.820667 0.129165 O\n0.120835 0.351643 0.098188 O\n0.898357 0.129165 0.820667 O\n0.827693 0.642616 0.948189 O\n0.607384 0.422307 0.668499 O\n0.527203 0.656487 0.006654 O\n0.581501 0.948189 0.642616 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.7391423117760563,
"density_atomic": 0.08816973769593796,
"volume": 340.25279856744,
"volume_molar": 6.830167489856833,
"formula_full": "Ti4 Zn2 P4 O20",
"formula_reduced": "Ti2Zn(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -238.91349185,
"energy_per_atom": -7.963783061666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.17349185,
"band_gap": 2.4001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.834000Z",
"spacegroup": 43
},
{
"id": "mp-505045",
"created_at": "2022-09-04T14:43:07.983822Z",
"structure_string": "Na20 In8 Te24\n1.0\n4.570273 -7.745311 0.000000\n4.570273 7.745311 0.000000\n0.000000 0.000000 23.885396\nNa In Te\n20 8 24\ndirect\n0.751420 0.745528 0.248353 Na\n0.248580 0.254472 0.748353 Na\n0.254472 0.248580 0.248353 Na\n0.745528 0.751420 0.748353 Na\n0.007582 0.503826 0.251117 Na\n0.992418 0.496174 0.751117 Na\n0.496174 0.992418 0.251117 Na\n0.503826 0.007582 0.751117 Na\n0.917590 0.564741 0.087869 Na\n0.082410 0.435259 0.587869 Na\n0.435259 0.082410 0.087869 Na\n0.564741 0.917590 0.587869 Na\n0.159178 0.318442 0.413346 Na\n0.840822 0.681558 0.913346 Na\n0.681558 0.840822 0.413346 Na\n0.318442 0.159178 0.913346 Na\n0.183786 0.432680 0.000154 Na\n0.816214 0.567320 0.500154 Na\n0.567320 0.816214 0.000154 Na\n0.432680 0.183786 0.500154 Na\n0.966185 0.033815 0.119845 In\n0.033815 0.966185 0.619845 In\n0.734107 0.265893 0.377680 In\n0.265893 0.734107 0.877680 In\n0.216232 0.783768 0.382808 In\n0.783768 0.216232 0.882808 In\n0.487652 0.512348 0.120217 In\n0.512348 0.487652 0.620217 In\n0.780267 0.219733 0.003434 Te\n0.219733 0.780267 0.503434 Te\n0.877680 0.122320 0.307725 Te\n0.122320 0.877680 0.807725 Te\n0.629631 0.370369 0.191091 Te\n0.370369 0.629631 0.691091 Te\n0.969330 0.030670 0.999239 Te\n0.030670 0.969330 0.499239 Te\n0.859438 0.623864 0.359819 Te\n0.140562 0.376136 0.859819 Te\n0.376136 0.140562 0.359819 Te\n0.623864 0.859438 0.859819 Te\n0.132293 0.392673 0.141041 Te\n0.867707 0.607327 0.641041 Te\n0.607327 0.867707 0.141041 Te\n0.392673 0.132293 0.641041 Te\n0.547482 0.452518 0.008318 Te\n0.452518 0.547482 0.508318 Te\n0.370783 0.629217 0.325000 Te\n0.629217 0.370783 0.825000 Te\n0.877648 0.122352 0.676149 Te\n0.122352 0.877648 0.176149 Te\n0.795703 0.204297 0.489896 Te\n0.204297 0.795703 0.989896 Te\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"In",
"Te"
],
"chemical_system": "In-Na-Te",
"density": 4.360747480591544,
"density_atomic": 0.03075104638071808,
"volume": 1690.9993681582723,
"volume_molar": 19.583531192538803,
"formula_full": "Na20 In8 Te24",
"formula_reduced": "Na5(InTe3)2",
"formula_anonymous": "A2B5C6",
"energy": -170.38925737,
"energy_per_atom": -3.2767164878846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.26125737,
"band_gap": 0.8645,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0307232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.925000Z",
"spacegroup": 36
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
"structure_string": "Ca72 P48 O192\n1.0\n-10.503800 0.000000 -7.684673\n10.497098 0.000000 -7.678819\n0.000000 -27.553268 0.000000\nCa P O\n72 48 192\ndirect\n0.914093 0.805766 0.525908 Ca\n0.085907 0.694234 0.025908 Ca\n0.085907 0.194234 0.474092 Ca\n0.914093 0.305766 0.974092 Ca\n0.672218 0.320672 0.549589 Ca\n0.327782 0.179328 0.049589 Ca\n0.327782 0.679328 0.450411 Ca\n0.672218 0.820672 0.950411 Ca\n0.949658 0.537781 0.573295 Ca\n0.050342 0.962219 0.073295 Ca\n0.050342 0.462219 0.426705 Ca\n0.949658 0.037781 0.926705 Ca\n0.440208 0.082885 0.589360 Ca\n0.559792 0.417115 0.089360 Ca\n0.559792 0.917115 0.410640 Ca\n0.440208 0.582885 0.910640 Ca\n0.254542 0.810893 0.587094 Ca\n0.745458 0.689107 0.087094 Ca\n0.745458 0.189107 0.412906 Ca\n0.254542 0.310893 0.912906 Ca\n0.667781 0.536698 0.638331 Ca\n0.332219 0.963302 0.138331 Ca\n0.332219 0.463302 0.361669 Ca\n0.667781 0.036698 0.861669 Ca\n0.056037 0.676898 0.691457 Ca\n0.943963 0.823102 0.191457 Ca\n0.943963 0.323102 0.308543 Ca\n0.056037 0.176898 0.808543 Ca\n0.323365 0.194343 0.715633 Ca\n0.676635 0.305657 0.215633 Ca\n0.676635 0.805657 0.284367 Ca\n0.323365 0.694343 0.784367 Ca\n0.062719 0.947836 0.734698 Ca\n0.937281 0.552164 0.234698 Ca\n0.937281 0.052164 0.265302 Ca\n0.062719 0.447836 0.765302 Ca\n0.561964 0.431072 0.758793 Ca\n0.438036 0.068928 0.258793 Ca\n0.438036 0.568928 0.241207 Ca\n0.561964 0.931072 0.741207 Ca\n0.791985 0.705117 0.745309 Ca\n0.208015 0.794883 0.245309 Ca\n0.208015 0.294883 0.254691 Ca\n0.791985 0.205117 0.754691 Ca\n0.324301 0.971738 0.801921 Ca\n0.675699 0.528262 0.301921 Ca\n0.675699 0.028262 0.198079 Ca\n0.324301 0.471738 0.698079 Ca\n0.927163 0.817980 0.851623 Ca\n0.072837 0.682020 0.351623 Ca\n0.072837 0.182020 0.148377 Ca\n0.927163 0.317980 0.648377 Ca\n0.675993 0.348430 0.872555 Ca\n0.324007 0.151570 0.372555 Ca\n0.324007 0.651570 0.127445 Ca\n0.675993 0.848430 0.627445 Ca\n0.950815 0.553821 0.913344 Ca\n0.049185 0.946179 0.413344 Ca\n0.049185 0.446179 0.086656 Ca\n0.950815 0.053821 0.586656 Ca\n0.438397 0.077789 0.924517 Ca\n0.561603 0.422211 0.424517 Ca\n0.561603 0.922211 0.075483 Ca\n0.438397 0.577789 0.575483 Ca\n0.200224 0.818259 0.914569 Ca\n0.799776 0.681741 0.414569 Ca\n0.799776 0.181741 0.085431 Ca\n0.200224 0.318259 0.585431 Ca\n0.693319 0.543434 0.973665 Ca\n0.306681 0.956566 0.473665 Ca\n0.306681 0.456566 0.026335 Ca\n0.693319 0.043434 0.526335 Ca\n0.888734 0.776718 0.636855 P\n0.111266 0.723282 0.136855 P\n0.111266 0.223282 0.363145 P\n0.888734 0.276718 0.863145 P\n0.455848 0.335415 0.631261 P\n0.544152 0.164585 0.131261 P\n0.544152 0.664585 0.368739 P\n0.455848 0.835415 0.868739 P\n0.299993 0.908563 0.692046 P\n0.700007 0.591437 0.192046 P\n0.700007 0.091437 0.307954 P\n0.299993 0.408563 0.807954 P\n0.843457 0.479016 0.708229 P\n0.156543 0.020984 0.208229 P\n0.156543 0.520984 0.291771 P\n0.843457 0.979016 0.791771 P\n0.100822 0.725877 0.808199 P\n0.899178 0.774123 0.308199 P\n0.899178 0.274123 0.191801 P\n0.100822 0.225877 0.691801 P\n0.542772 0.169488 0.796429 P\n0.457228 0.330512 0.296429 P\n0.457228 0.830512 0.203571 P\n0.542772 0.669488 0.703571 P\n0.700608 0.595357 0.863318 P\n0.299392 0.904643 0.363318 P\n0.299392 0.404643 0.136682 P\n0.700608 0.095357 0.636682 P\n0.157520 0.030632 0.867739 P\n0.842480 0.469368 0.367739 P\n0.842480 0.969368 0.132261 P\n0.157520 0.530632 0.632261 P\n0.897801 0.786457 0.975008 P\n0.102199 0.713543 0.475008 P\n0.102199 0.213543 0.024992 P\n0.897801 0.286457 0.524992 P\n0.475536 0.337942 0.964679 P\n0.524464 0.162058 0.464679 P\n0.524464 0.662058 0.035321 P\n0.475536 0.837942 0.535321 P\n0.300225 0.937891 0.029355 P\n0.699775 0.562109 0.529355 P\n0.699775 0.062109 0.970645 P\n0.300225 0.437891 0.470645 P\n0.844301 0.470543 0.039465 P\n0.155699 0.029457 0.539465 P\n0.155699 0.529457 0.960535 P\n0.844301 0.970543 0.460535 P\n0.935254 0.712400 0.600449 O\n0.064746 0.787600 0.100449 O\n0.064746 0.287600 0.399551 O\n0.935254 0.212400 0.899551 O\n0.968338 0.816486 0.679629 O\n0.031662 0.683514 0.179629 O\n0.031662 0.183514 0.320371 O\n0.968338 0.316486 0.820371 O\n0.860849 0.869576 0.609563 O\n0.139151 0.630424 0.109563 O\n0.139151 0.130424 0.390437 O\n0.860849 0.369576 0.890437 O\n0.778941 0.707752 0.659214 O\n0.221059 0.792248 0.159214 O\n0.221059 0.292248 0.340786 O\n0.778941 0.207752 0.840786 O\n0.399325 0.211988 0.636749 O\n0.600675 0.288012 0.136749 O\n0.600675 0.788012 0.363251 O\n0.399325 0.711988 0.863251 O\n0.570332 0.360927 0.610112 O\n0.429668 0.139073 0.110112 O\n0.429668 0.639073 0.389888 O\n0.570332 0.860927 0.889888 O\n0.464143 0.384473 0.683757 O\n0.535857 0.115527 0.183757 O\n0.535857 0.615527 0.316243 O\n0.464143 0.884473 0.816243 O\n0.386616 0.388425 0.600020 O\n0.613384 0.111575 0.100020 O\n0.613384 0.611575 0.399980 O\n0.386616 0.888425 0.899980 O\n0.365243 0.869441 0.731939 O\n0.634757 0.630559 0.231939 O\n0.634757 0.130559 0.268061 O\n0.365243 0.369441 0.768061 O\n0.368879 0.953760 0.647281 O\n0.631121 0.546240 0.147281 O\n0.631121 0.046240 0.352719 O\n0.368879 0.453760 0.852719 O\n0.255268 0.993872 0.718275 O\n0.744732 0.506128 0.218275 O\n0.744732 0.006128 0.281725 O\n0.255268 0.493872 0.781725 O\n0.203917 0.813977 0.673864 O\n0.796083 0.686023 0.173864 O\n0.796083 0.186023 0.326136 O\n0.203917 0.313977 0.826136 O\n0.877035 0.384239 0.731437 O\n0.122965 0.115761 0.231437 O\n0.122965 0.615761 0.268563 O\n0.877035 0.884239 0.768563 O\n0.890592 0.491011 0.655654 O\n0.109408 0.008989 0.155654 O\n0.109408 0.508989 0.344346 O\n0.890592 0.991011 0.844346 O\n0.898686 0.585576 0.736035 O\n0.101314 0.914424 0.236035 O\n0.101314 0.414424 0.263965 O\n0.898686 0.085576 0.763965 O\n0.720609 0.457295 0.707992 O\n0.279391 0.042705 0.207992 O\n0.279391 0.542705 0.292008 O\n0.720609 0.957295 0.792008 O\n0.044255 0.790348 0.776403 O\n0.955745 0.709652 0.276403 O\n0.955745 0.209652 0.223597 O\n0.044255 0.290348 0.723597 O\n0.029659 0.684437 0.853258 O\n0.970341 0.815563 0.353258 O\n0.970341 0.315563 0.146742 O\n0.029659 0.184437 0.646742 O\n0.124392 0.636056 0.776833 O\n0.875608 0.863944 0.276833 O\n0.875608 0.363944 0.223167 O\n0.124392 0.136056 0.723167 O\n0.213936 0.798710 0.825654 O\n0.786064 0.701290 0.325654 O\n0.786064 0.201290 0.174346 O\n0.213936 0.298710 0.674346 O\n0.429955 0.143649 0.772577 O\n0.570045 0.356351 0.272577 O\n0.570045 0.856351 0.227423 O\n0.429955 0.643649 0.727423 O\n0.606008 0.291245 0.793996 O\n0.393992 0.208755 0.293996 O\n0.393992 0.708755 0.206004 O\n0.606008 0.791245 0.706004 O\n0.531351 0.134184 0.850544 O\n0.468649 0.365816 0.350544 O\n0.468649 0.865816 0.149456 O\n0.531351 0.634184 0.649456 O\n0.610576 0.106321 0.770191 O\n0.389424 0.393679 0.270191 O\n0.389424 0.893679 0.229809 O\n0.610576 0.606321 0.729809 O\n0.632645 0.636513 0.901131 O\n0.367355 0.863487 0.401131 O\n0.367355 0.363487 0.098869 O\n0.632645 0.136513 0.598869 O\n0.630196 0.499705 0.833013 O\n0.369804 0.000295 0.333013 O\n0.369804 0.500295 0.166987 O\n0.630196 0.999705 0.666987 O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
},
{
"id": "mp-1201997",
"created_at": "2022-09-04T14:42:56.043674Z",
"structure_string": "H64 S4 N24 O40\n1.0\n11.374965 0.000000 0.000000\n0.000000 10.443673 0.000000\n0.000000 2.945297 10.079910\nH S N O\n64 4 24 40\ndirect\n0.595494 0.894935 0.984012 H\n0.095494 0.605065 0.015988 H\n0.404506 0.105065 0.015988 H\n0.904506 0.394935 0.984012 H\n0.563138 0.819126 0.140967 H\n0.063138 0.680874 0.859033 H\n0.436862 0.180874 0.859033 H\n0.936862 0.319126 0.140967 H\n0.619006 0.974534 0.102557 H\n0.119006 0.525466 0.897443 H\n0.380994 0.025466 0.897443 H\n0.880994 0.474534 0.102557 H\n0.706430 0.845189 0.095842 H\n0.206430 0.654811 0.904158 H\n0.293570 0.154811 0.904158 H\n0.793570 0.345189 0.095842 H\n0.705065 0.000228 0.646658 H\n0.205065 0.499772 0.353342 H\n0.294935 0.999772 0.353342 H\n0.794935 0.500228 0.646658 H\n0.620779 0.129917 0.645994 H\n0.120779 0.370083 0.354006 H\n0.379221 0.870083 0.354006 H\n0.879221 0.629917 0.645994 H\n0.561004 0.977507 0.683206 H\n0.061004 0.522493 0.316794 H\n0.438996 0.022493 0.316794 H\n0.938996 0.477507 0.683206 H\n0.608168 0.058443 0.522249 H\n0.108168 0.441557 0.477751 H\n0.391832 0.941557 0.477751 H\n0.891832 0.558443 0.522249 H\n0.675676 0.527252 0.299531 H\n0.175676 0.972748 0.700469 H\n0.324324 0.472748 0.700469 H\n0.824324 0.027252 0.299531 H\n0.554503 0.478243 0.398697 H\n0.054503 0.021757 0.601303 H\n0.445497 0.521757 0.601303 H\n0.945497 0.978243 0.398697 H\n0.690158 0.416427 0.452161 H\n0.190158 0.083573 0.547839 H\n0.309842 0.583573 0.547839 H\n0.809842 0.916427 0.452161 H\n0.622288 0.371243 0.331208 H\n0.122288 0.128757 0.668792 H\n0.377712 0.628757 0.668792 H\n0.877712 0.871243 0.331208 H\n0.812626 0.178327 0.854033 H\n0.312626 0.321673 0.145967 H\n0.187374 0.821673 0.145967 H\n0.687374 0.678327 0.854033 H\n0.862247 0.020886 0.879190 H\n0.362247 0.479114 0.120810 H\n0.137753 0.979114 0.120810 H\n0.637753 0.520886 0.879190 H\n0.957856 0.141460 0.892023 H\n0.457856 0.358540 0.107977 H\n0.042144 0.858540 0.107977 H\n0.542144 0.641460 0.892023 H\n0.849531 0.089466 0.006217 H\n0.349531 0.410534 0.993783 H\n0.150469 0.910534 0.993783 H\n0.650469 0.589466 0.006217 H\n0.622314 0.178624 0.205413 S\n0.122314 0.321376 0.794587 S\n0.377686 0.821376 0.794587 S\n0.877686 0.678624 0.205413 S\n0.622184 0.883976 0.080583 N\n0.122184 0.616024 0.919417 N\n0.377816 0.116024 0.919417 N\n0.877816 0.383976 0.080583 N\n0.622639 0.040342 0.623435 N\n0.122639 0.459658 0.376565 N\n0.377361 0.959658 0.376565 N\n0.877361 0.540342 0.623435 N\n0.635041 0.449915 0.371100 N\n0.135041 0.050085 0.628900 N\n0.364959 0.550085 0.628900 N\n0.864959 0.949915 0.371100 N\n0.871212 0.107847 0.907577 N\n0.371212 0.392153 0.092423 N\n0.128788 0.892153 0.092423 N\n0.628788 0.607847 0.907577 N\n0.877219 0.803820 0.834333 N\n0.377219 0.696180 0.165667 N\n0.122781 0.196180 0.165667 N\n0.622781 0.303820 0.834333 N\n0.635259 0.718295 0.519512 N\n0.135259 0.781705 0.480488 N\n0.364741 0.281705 0.480488 N\n0.864741 0.218295 0.519512 N\n0.618444 0.325632 0.137758 O\n0.118444 0.174368 0.862242 O\n0.381556 0.674368 0.862242 O\n0.881556 0.825632 0.137758 O\n0.731587 0.120848 0.164443 O\n0.231587 0.379152 0.835557 O\n0.268413 0.879152 0.835557 O\n0.768413 0.620848 0.164443 O\n0.517158 0.112552 0.165090 O\n0.017158 0.387448 0.834910 O\n0.482842 0.887448 0.834910 O\n0.982842 0.612552 0.165090 O\n0.620928 0.158187 0.351433 O\n0.120928 0.341813 0.648567 O\n0.379072 0.841813 0.648567 O\n0.879072 0.658187 0.351433 O\n0.780426 0.863760 0.837809 O\n0.280426 0.636240 0.162191 O\n0.219574 0.136240 0.162191 O\n0.719574 0.363760 0.837809 O\n0.973651 0.863365 0.835735 O\n0.473651 0.636635 0.164265 O\n0.026349 0.136635 0.164265 O\n0.526349 0.363365 0.835735 O\n0.876411 0.683225 0.830654 O\n0.376411 0.816775 0.169346 O\n0.123589 0.316775 0.169346 O\n0.623589 0.183225 0.830654 O\n0.619221 0.595186 0.580912 O\n0.119221 0.904814 0.419088 O\n0.380779 0.404814 0.419088 O\n0.880779 0.095186 0.580912 O\n0.708351 0.785203 0.567460 O\n0.208351 0.714797 0.432540 O\n0.291649 0.214797 0.432540 O\n0.791649 0.285203 0.567460 O\n0.579844 0.771805 0.414351 O\n0.079844 0.728195 0.585649 O\n0.420156 0.228195 0.585649 O\n0.920156 0.271805 0.414351 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.6209451159437378,
"density_atomic": 0.11023358773055293,
"volume": 1197.4571699748294,
"volume_molar": 5.463072448227022,
"formula_full": "H64 S4 N24 O40",
"formula_reduced": "H16S(N3O5)2",
"formula_anonymous": "AB6C10D16",
"energy": -747.08600518,
"energy_per_atom": -5.659742463484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.60600518,
"band_gap": 3.0474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.916000Z",
"spacegroup": 14
},
{
"id": "mp-568785",
"created_at": "2022-09-04T14:43:01.024695Z",
"structure_string": "Na4 Al12 Ni4 Cl48\n1.0\n12.212895 0.000000 0.000000\n0.000000 12.690749 0.000000\n0.000000 4.003412 13.228771\nNa Al Ni Cl\n4 12 4 48\ndirect\n0.207704 0.516971 0.709287 Na\n0.792296 0.483029 0.290713 Na\n0.292296 0.016971 0.709287 Na\n0.707704 0.983029 0.290713 Na\n0.986901 0.176211 0.277971 Al\n0.753107 0.613059 0.019186 Al\n0.080307 0.675121 0.389118 Al\n0.486901 0.323789 0.722029 Al\n0.746893 0.113059 0.019186 Al\n0.419693 0.175121 0.389118 Al\n0.580307 0.824879 0.610882 Al\n0.919693 0.324879 0.610882 Al\n0.513099 0.676211 0.277971 Al\n0.253107 0.886941 0.980814 Al\n0.013099 0.823789 0.722029 Al\n0.246893 0.386941 0.980814 Al\n0.737766 0.258722 0.785699 Ni\n0.237766 0.241278 0.214301 Ni\n0.262234 0.741278 0.214301 Ni\n0.762234 0.758722 0.785699 Ni\n0.114477 0.246395 0.352335 Cl\n0.614713 0.667424 0.724062 Cl\n0.337904 0.239349 0.063647 Cl\n0.831071 0.580796 0.887656 Cl\n0.885523 0.753605 0.647665 Cl\n0.910895 0.633137 0.400694 Cl\n0.614477 0.253605 0.647665 Cl\n0.092413 0.139702 0.163203 Cl\n0.147538 0.014230 0.897295 Cl\n0.410895 0.866863 0.599306 Cl\n0.385287 0.332576 0.275938 Cl\n0.885287 0.167424 0.724062 Cl\n0.385523 0.746395 0.352335 Cl\n0.907587 0.860298 0.836797 Cl\n0.852226 0.316831 0.469999 Cl\n0.352462 0.514230 0.897295 Cl\n0.133707 0.703958 0.791210 Cl\n0.323103 0.071669 0.318620 Cl\n0.352226 0.183169 0.530001 Cl\n0.676897 0.928331 0.681380 Cl\n0.176897 0.571669 0.318620 Cl\n0.668929 0.080796 0.887656 Cl\n0.125553 0.357386 0.880003 Cl\n0.086890 0.970028 0.626477 Cl\n0.168929 0.419204 0.112344 Cl\n0.147774 0.683169 0.530001 Cl\n0.162096 0.739349 0.063647 Cl\n0.913110 0.029972 0.373523 Cl\n0.366293 0.203958 0.791210 Cl\n0.625553 0.142614 0.119997 Cl\n0.586890 0.529972 0.373523 Cl\n0.866293 0.296042 0.208790 Cl\n0.852462 0.985770 0.102705 Cl\n0.874447 0.642614 0.119997 Cl\n0.407587 0.639702 0.163203 Cl\n0.374447 0.857386 0.880003 Cl\n0.331071 0.919204 0.112344 Cl\n0.647538 0.485770 0.102705 Cl\n0.823103 0.428331 0.681380 Cl\n0.837904 0.260651 0.936353 Cl\n0.647774 0.816831 0.469999 Cl\n0.589105 0.133137 0.400694 Cl\n0.592413 0.360298 0.836797 Cl\n0.413110 0.470028 0.626477 Cl\n0.662096 0.760651 0.936353 Cl\n0.633707 0.796042 0.208790 Cl\n0.114713 0.832576 0.275938 Cl\n0.089105 0.366863 0.599306 Cl\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ni",
"Cl"
],
"chemical_system": "Al-Cl-Na-Ni",
"density": 1.905057757965827,
"density_atomic": 0.03316526992147131,
"volume": 2050.3376019857615,
"volume_molar": 18.157973006881047,
"formula_full": "Na4 Al12 Ni4 Cl48",
"formula_reduced": "NaAl3NiCl12",
"formula_anonymous": "ABC3D12",
"energy": -286.07120478,
"energy_per_atom": -4.206929482058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.59920478,
"band_gap": 1.2562,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.030555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.047000Z",
"spacegroup": 14
},
{
"id": "mp-1211176",
"created_at": "2022-09-04T14:42:53.605977Z",
"structure_string": "Li12 As2 S10 I2\n1.0\n3.655197 6.320814 0.000000\n-3.655197 6.320814 0.000000\n0.000000 4.164830 12.033385\nLi As S I\n12 2 10 2\ndirect\n0.480059 0.526027 0.507481 Li\n0.526027 0.480059 0.007481 Li\n0.043161 0.536414 0.490244 Li\n0.536414 0.043161 0.990244 Li\n0.346362 0.658979 0.729721 Li\n0.658979 0.346362 0.229721 Li\n0.139994 0.308125 0.727354 Li\n0.308125 0.139994 0.227354 Li\n0.975736 0.028670 0.999641 Li\n0.028670 0.975736 0.499641 Li\n0.799429 0.856785 0.729540 Li\n0.856785 0.799429 0.229540 Li\n0.015760 0.514614 0.990102 As\n0.514614 0.015760 0.490102 As\n0.202621 0.695488 0.927220 S\n0.695488 0.202621 0.427220 S\n0.195113 0.212563 0.924483 S\n0.212563 0.195113 0.424483 S\n0.450860 0.960014 0.671332 S\n0.960014 0.450860 0.171332 S\n0.135403 0.642041 0.619267 S\n0.642041 0.135403 0.119267 S\n0.711261 0.701622 0.926937 S\n0.701622 0.711261 0.426937 S\n0.756065 0.266834 0.742679 I\n0.266834 0.756065 0.242679 I\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"As",
"S",
"I"
],
"chemical_system": "As-I-Li-S",
"density": 2.411796439037139,
"density_atomic": 0.046759702686742996,
"volume": 556.0343309747209,
"volume_molar": 12.87891157123922,
"formula_full": "Li12 As2 S10 I2",
"formula_reduced": "Li6AsS5I",
"formula_anonymous": "ABC5D6",
"energy": -108.18279834999998,
"energy_per_atom": -4.160876859615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39479835,
"band_gap": 1.5997999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.596000Z",
"spacegroup": 9
}
]
}