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=volume_molar&page=1734",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1732",
"results": [
{
"id": "mp-699464",
"created_at": "2022-09-04T14:39:09.972947Z",
"structure_string": "Ca12 Be8 Si12 H8 O48\n1.0\n9.899284 0.000000 0.000000\n0.000000 9.899284 0.000000\n0.000000 0.000000 9.959953\nCa Be Si H O\n12 8 12 8 48\ndirect\n0.205944 0.814337 0.990281 Ca\n0.794056 0.185663 0.990281 Ca\n0.314337 0.294056 0.490281 Ca\n0.685663 0.705944 0.490281 Ca\n0.294056 0.685663 0.509719 Ca\n0.705944 0.314337 0.509719 Ca\n0.185663 0.205944 0.009719 Ca\n0.814337 0.794056 0.009719 Ca\n0.500000 0.000000 0.990326 Ca\n0.500000 0.000000 0.490326 Ca\n0.000000 0.500000 0.509674 Ca\n0.000000 0.500000 0.009674 Ca\n0.482031 0.787487 0.723459 Be\n0.517969 0.212513 0.723459 Be\n0.287487 0.017969 0.223459 Be\n0.712513 0.982031 0.223459 Be\n0.017969 0.712513 0.776541 Be\n0.982031 0.287487 0.776541 Be\n0.212513 0.482031 0.276541 Be\n0.787487 0.517969 0.276541 Be\n0.487068 0.788430 0.220704 Si\n0.512932 0.211570 0.220704 Si\n0.288430 0.012932 0.720704 Si\n0.711570 0.987068 0.720704 Si\n0.012932 0.711570 0.279296 Si\n0.987068 0.288430 0.279296 Si\n0.211570 0.487068 0.779296 Si\n0.788430 0.512932 0.779296 Si\n0.000000 0.000000 0.239468 Si\n0.500000 0.500000 0.739468 Si\n0.500000 0.500000 0.260532 Si\n0.000000 0.000000 0.760532 Si\n0.706041 0.504508 0.070296 H\n0.293959 0.495492 0.070296 H\n0.004508 0.793959 0.570296 H\n0.995492 0.206041 0.570296 H\n0.793959 0.995492 0.429704 H\n0.206041 0.004508 0.429704 H\n0.495492 0.706041 0.929704 H\n0.504508 0.293959 0.929704 H\n0.640815 0.123086 0.162813 O\n0.359185 0.876914 0.162813 O\n0.623086 0.859185 0.662813 O\n0.376914 0.140815 0.662813 O\n0.859185 0.376914 0.337187 O\n0.140815 0.623086 0.337187 O\n0.876914 0.640815 0.837187 O\n0.123086 0.359185 0.837187 O\n0.625362 0.855733 0.156383 O\n0.374638 0.144267 0.156383 O\n0.355733 0.874638 0.656383 O\n0.644267 0.125362 0.656383 O\n0.874638 0.644267 0.343617 O\n0.125362 0.355733 0.343617 O\n0.144267 0.625362 0.843617 O\n0.855733 0.374638 0.843617 O\n0.863001 0.982501 0.149313 O\n0.136999 0.017499 0.149313 O\n0.482501 0.636999 0.649313 O\n0.517499 0.363001 0.649313 O\n0.636999 0.517499 0.350687 O\n0.363001 0.482501 0.350687 O\n0.017499 0.863001 0.850687 O\n0.982501 0.136999 0.850687 O\n0.522713 0.368252 0.159775 O\n0.477287 0.631748 0.159775 O\n0.868252 0.977287 0.659775 O\n0.131748 0.022713 0.659775 O\n0.977287 0.131748 0.340225 O\n0.022713 0.868252 0.340225 O\n0.631748 0.522713 0.840225 O\n0.368252 0.477287 0.840225 O\n0.785256 0.541621 0.115251 O\n0.214744 0.458379 0.115251 O\n0.041621 0.714744 0.615251 O\n0.958379 0.285256 0.615251 O\n0.714744 0.958379 0.384749 O\n0.285256 0.041621 0.384749 O\n0.458379 0.785256 0.884749 O\n0.541621 0.214744 0.884749 O\n0.016608 0.716649 0.115809 O\n0.983392 0.283351 0.115809 O\n0.216649 0.483392 0.615809 O\n0.783351 0.516608 0.615809 O\n0.483392 0.783351 0.384191 O\n0.516608 0.216649 0.384191 O\n0.283351 0.016608 0.884191 O\n0.716649 0.983392 0.884191 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ca",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-O-Si",
"density": 2.8345478122691543,
"density_atomic": 0.09016081220401476,
"volume": 976.0337983743392,
"volume_molar": 6.679332864008783,
"formula_full": "Ca12 Be8 Si12 H8 O48",
"formula_reduced": "Ca3Be2Si3(HO6)2",
"formula_anonymous": "A2B2C3D3E12",
"energy": -655.8064216,
"energy_per_atom": -7.4523457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.8304216,
"band_gap": 5.168799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.231000Z",
"spacegroup": 86
},
{
"id": "mp-764720",
"created_at": "2022-09-04T14:43:05.220419Z",
"structure_string": "Li2 Fe4 B4 O12\n1.0\n5.245050 0.000000 0.000000\n-2.606059 4.591663 0.000000\n-0.007632 -0.283188 10.131905\nLi Fe B O\n2 4 4 12\ndirect\n0.331186 0.348646 0.843532 Li\n0.664558 0.660568 0.121877 Li\n0.322804 0.979403 0.621074 Fe\n0.993483 0.679107 0.873086 Fe\n0.003038 0.327170 0.120501 Fe\n0.668144 0.011977 0.367943 Fe\n0.667982 0.005917 0.870877 B\n0.991425 0.325510 0.623653 B\n0.997868 0.667012 0.367711 B\n0.332709 0.997821 0.120542 B\n0.727539 0.107885 0.566851 O\n0.924691 0.260020 0.905199 O\n0.425389 0.023194 0.820861 O\n0.014080 0.590770 0.660497 O\n0.352931 0.264657 0.109490 O\n0.217638 0.273221 0.646671 O\n0.772378 0.719282 0.345514 O\n0.644945 0.737322 0.887125 O\n0.978476 0.402896 0.332086 O\n0.575514 0.976737 0.167395 O\n0.076860 0.740243 0.084631 O\n0.264007 0.885849 0.423642 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.21543000205235,
"density_atomic": 0.0901595910562137,
"volume": 244.01175451520402,
"volume_molar": 6.679423330841473,
"formula_full": "Li2 Fe4 B4 O12",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -173.91461492,
"energy_per_atom": -7.9052097690909084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.64661492,
"band_gap": 1.3882,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.283000Z",
"spacegroup": 1
},
{
"id": "mp-1210618",
"created_at": "2022-09-04T14:44:31.176238Z",
"structure_string": "Mn12 Si4 Ni4\n1.0\n6.053513 0.000000 0.000000\n0.000000 6.053513 0.000000\n0.000000 0.000000 6.053513\nMn Si Ni\n12 4 4\ndirect\n0.123281 0.203598 0.454707 Mn\n0.376719 0.796402 0.954707 Mn\n0.876719 0.703598 0.045293 Mn\n0.454707 0.123281 0.203598 Mn\n0.623281 0.296402 0.545293 Mn\n0.954707 0.376719 0.796402 Mn\n0.045293 0.876719 0.703598 Mn\n0.545293 0.623281 0.296402 Mn\n0.203598 0.454707 0.123281 Mn\n0.703598 0.045293 0.876719 Mn\n0.296402 0.545293 0.623281 Mn\n0.796402 0.954707 0.376719 Mn\n0.062755 0.062755 0.062755 Si\n0.437245 0.937245 0.562755 Si\n0.937245 0.562755 0.437245 Si\n0.562755 0.437245 0.937245 Si\n0.686714 0.686714 0.686714 Ni\n0.813286 0.313286 0.186714 Ni\n0.313286 0.186714 0.813286 Ni\n0.186714 0.813286 0.313286 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Ni"
],
"chemical_system": "Mn-Ni-Si",
"density": 7.533300033413392,
"density_atomic": 0.09015868266028483,
"volume": 221.83110278307183,
"volume_molar": 6.6794906295284315,
"formula_full": "Mn12 Si4 Ni4",
"formula_reduced": "Mn3SiNi",
"formula_anonymous": "ABC3",
"energy": -158.92977007,
"energy_per_atom": -7.9464885034999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.92977007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3943806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.820000Z",
"spacegroup": 198
},
{
"id": "mp-768935",
"created_at": "2022-09-04T14:39:48.565915Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.198073 0.000000 0.000000\n-1.900035 7.992775 0.000000\n-2.801314 -3.547496 8.463636\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.551910 0.796267 0.092010 Li\n0.776692 0.258910 0.255655 Li\n0.004894 0.015827 0.252649 Li\n0.251016 0.733036 0.252890 Li\n0.489609 0.513121 0.258460 Li\n0.995106 0.984173 0.747351 Li\n0.223308 0.741090 0.744345 Li\n0.510391 0.486879 0.741540 Li\n0.748984 0.266964 0.747110 Li\n0.448090 0.203733 0.907990 Li\n0.444324 0.194010 0.339376 Mn\n0.935094 0.687844 0.342098 Mn\n0.555676 0.805990 0.660624 Mn\n0.064906 0.312156 0.657902 Mn\n0.690009 0.942783 0.416763 P\n0.199200 0.448067 0.416329 P\n0.800800 0.551933 0.583671 P\n0.309991 0.057217 0.583237 P\n0.253742 0.007751 0.039675 C\n0.747522 0.494606 0.044306 C\n0.746258 0.992249 0.960325 C\n0.252478 0.505394 0.955694 C\n0.883700 0.636607 0.088799 O\n0.396762 0.143646 0.075544 O\n0.850827 0.097342 0.101593 O\n0.223500 0.981585 0.161907 O\n0.354687 0.606432 0.103948 O\n0.703213 0.447435 0.151748 O\n0.780609 0.851049 0.310831 O\n0.308379 0.363320 0.327059 O\n0.112884 0.550088 0.324331 O\n0.600194 0.042603 0.316960 O\n0.173676 0.928093 0.415566 O\n0.054098 0.299306 0.429247 O\n0.541429 0.796578 0.429094 O\n0.670502 0.417697 0.410676 O\n0.826324 0.071907 0.584434 O\n0.945902 0.700694 0.570753 O\n0.458571 0.203422 0.570906 O\n0.329498 0.582303 0.589324 O\n0.887116 0.449912 0.675669 O\n0.219391 0.148951 0.689169 O\n0.399806 0.957397 0.683040 O\n0.691621 0.636680 0.672941 O\n0.776500 0.018415 0.838093 O\n0.149173 0.902658 0.898407 O\n0.296787 0.552565 0.848252 O\n0.645313 0.393568 0.896052 O\n0.603238 0.856354 0.924456 O\n0.116300 0.363393 0.911201 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.721989195016491,
"density_atomic": 0.09015787323079509,
"volume": 554.582735908211,
"volume_molar": 6.679550597410306,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.32755453,
"energy_per_atom": -7.426551090599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.41955453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0012443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.957000Z",
"spacegroup": 2
},
{
"id": "mp-777800",
"created_at": "2022-09-04T14:40:17.549348Z",
"structure_string": "Fe4 O6 F2\n1.0\n3.019483 4.699556 0.000000\n-3.019483 4.699556 0.000000\n0.000000 0.304499 4.689874\nFe O F\n4 6 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.162112 0.162112 0.819004 O\n0.153570 0.652297 0.695015 O\n0.652297 0.153570 0.695015 O\n0.846430 0.347703 0.304985 O\n0.347703 0.846430 0.304985 O\n0.837888 0.837888 0.180996 O\n0.648013 0.648013 0.799829 F\n0.351987 0.351987 0.200171 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.45851772682738,
"density_atomic": 0.09015725027064068,
"volume": 133.10077629893897,
"volume_molar": 6.679596751145686,
"formula_full": "Fe4 O6 F2",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -87.0880606,
"energy_per_atom": -7.257338383333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.0180606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9987153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.766000Z",
"spacegroup": 12
},
{
"id": "mp-644285",
"created_at": "2022-09-04T14:46:57.021161Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.230394 -6.000643 0.000000\n3.230394 6.000643 0.000000\n0.000000 0.000000 5.722010\nK Al H C O\n2 2 4 2 10\ndirect\n0.653342 0.346658 0.750000 K\n0.346658 0.653342 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.364119 0.198102 0.250000 H\n0.198102 0.364119 0.750000 H\n0.635881 0.801898 0.750000 H\n0.801898 0.635881 0.250000 H\n0.787761 0.212239 0.250000 C\n0.212239 0.787761 0.750000 C\n0.818700 0.789081 0.250000 O\n0.789081 0.818700 0.750000 O\n0.181300 0.210919 0.750000 O\n0.210919 0.181300 0.250000 O\n0.841563 0.158437 0.448415 O\n0.158437 0.841563 0.551585 O\n0.841563 0.158437 0.051585 O\n0.158437 0.841563 0.948415 O\n0.681092 0.318908 0.250000 O\n0.318908 0.681092 0.750000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-K-O",
"density": 2.396888355506319,
"density_atomic": 0.09015671991311369,
"volume": 221.83593213322874,
"volume_molar": 6.679636044660552,
"formula_full": "K2 Al2 H4 C2 O10",
"formula_reduced": "KAlH2CO5",
"formula_anonymous": "ABCD2E5",
"energy": -135.21129101,
"energy_per_atom": -6.7605645505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.34129101,
"band_gap": 5.0845,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.335000Z",
"spacegroup": 63
},
{
"id": "mp-26777",
"created_at": "2022-09-04T14:45:29.882048Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.249465 0.000000 0.000000\n0.000000 6.683316 0.000000\n0.000000 2.409201 8.852126\nLi Cr P O\n4 4 8 28\ndirect\n0.072946 0.743452 0.249121 Li\n0.927054 0.256548 0.750879 Li\n0.572946 0.256548 0.750879 Li\n0.427054 0.743452 0.249121 Li\n0.433757 0.750164 0.750054 Cr\n0.066243 0.750164 0.750054 Cr\n0.933757 0.249836 0.249946 Cr\n0.566243 0.249836 0.249946 Cr\n0.750000 0.497181 0.442002 P\n0.250000 0.502819 0.557998 P\n0.750000 0.915999 0.526922 P\n0.750000 0.583699 0.972274 P\n0.750000 0.004686 0.056870 P\n0.250000 0.416301 0.027726 P\n0.250000 0.995314 0.943130 P\n0.250000 0.084001 0.473078 P\n0.250000 0.259962 0.559828 O\n0.250000 0.237726 0.943652 O\n0.093005 0.981020 0.851724 O\n0.406995 0.981020 0.851724 O\n0.593005 0.018980 0.148276 O\n0.906995 0.018980 0.148276 O\n0.750000 0.762274 0.056348 O\n0.750000 0.385844 0.110702 O\n0.097150 0.415007 0.119364 O\n0.402850 0.415007 0.119364 O\n0.250000 0.863120 0.103485 O\n0.097167 0.087211 0.381403 O\n0.402833 0.087211 0.381403 O\n0.750000 0.115170 0.389420 O\n0.593024 0.481468 0.350924 O\n0.902850 0.584993 0.880636 O\n0.250000 0.632867 0.397065 O\n0.750000 0.740038 0.440172 O\n0.906976 0.481468 0.350924 O\n0.750000 0.367133 0.602935 O\n0.093024 0.518532 0.649076 O\n0.406976 0.518532 0.649076 O\n0.250000 0.884830 0.610580 O\n0.597167 0.912789 0.618597 O\n0.902833 0.912789 0.618597 O\n0.750000 0.136880 0.896515 O\n0.597150 0.584993 0.880636 O\n0.250000 0.614156 0.889298 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1693974543207966,
"density_atomic": 0.09015447928328899,
"volume": 488.05118003888055,
"volume_molar": 6.679802055177821,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -343.98055313,
"energy_per_atom": -7.817739843863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.74855313,
"band_gap": 2.5695,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0038504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.272000Z",
"spacegroup": 11
},
{
"id": "mp-1275701",
"created_at": "2022-09-04T14:42:53.961735Z",
"structure_string": "Li4 Ni6 Bi2 O16\n1.0\n-2.956844 1.711817 4.833049\n-0.002376 3.415756 -4.831343\n-9.343139 -1.980820 -5.026485\nLi Ni Bi O\n4 6 2 16\ndirect\n0.562451 0.124914 0.313252 Li\n0.062359 0.124681 0.813337 Li\n0.937680 0.875419 0.186701 Li\n0.437508 0.875078 0.686806 Li\n0.999691 0.499821 0.500048 Ni\n0.000041 0.999887 0.500020 Ni\n0.500018 0.499973 0.499956 Ni\n0.500185 0.500082 0.999977 Ni\n0.500301 0.000094 0.999971 Ni\n0.000019 0.500085 0.999978 Ni\n0.250057 0.500295 0.249998 Bi\n0.749846 0.499885 0.749979 Bi\n0.863794 0.727851 0.408964 O\n0.363892 0.727905 0.909044 O\n0.636082 0.271999 0.090966 O\n0.136148 0.272009 0.590977 O\n0.389232 0.725399 0.385695 O\n0.889128 0.725275 0.885670 O\n0.336096 0.225519 0.385825 O\n0.836144 0.225498 0.885817 O\n0.889855 0.279931 0.385372 O\n0.389839 0.279876 0.885385 O\n0.610181 0.720032 0.114641 O\n0.110075 0.719979 0.614643 O\n0.163935 0.774686 0.114128 O\n0.663900 0.774499 0.614191 O\n0.110856 0.274773 0.114337 O\n0.610688 0.274556 0.614322 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.634646607593911,
"density_atomic": 0.09015426303013144,
"volume": 310.57876864504806,
"volume_molar": 6.679818078028407,
"formula_full": "Li4 Ni6 Bi2 O16",
"formula_reduced": "Li2Ni3BiO8",
"formula_anonymous": "AB2C3D8",
"energy": -167.40357053,
"energy_per_atom": -5.9786989475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.16557053,
"band_gap": 0.7894999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0010863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.405000Z",
"spacegroup": 148
},
{
"id": "mp-705842",
"created_at": "2022-09-04T14:48:12.477185Z",
"structure_string": "Fe9 Cu3 O16\n1.0\n4.939590 0.031224 3.440274\n-0.014735 6.119943 10.395940\n-0.027551 0.062013 10.360321\nFe Cu O\n9 3 16\ndirect\n0.008234 0.005104 0.995680 Fe\n0.245403 0.996651 0.250348 Fe\n0.004597 0.503349 0.999652 Fe\n0.120281 0.996673 0.631851 Fe\n0.241766 0.494896 0.254320 Fe\n0.625000 0.250000 0.125000 Fe\n0.129719 0.503327 0.618149 Fe\n0.625000 0.250000 0.625000 Fe\n0.625000 0.750000 0.625000 Fe\n0.623189 0.997335 0.630261 Cu\n0.625000 0.750000 0.125000 Cu\n0.626811 0.502665 0.619739 Cu\n0.384087 0.001289 0.380541 O\n0.378411 0.237377 0.376244 O\n0.852740 0.998908 0.378783 O\n0.371356 0.488121 0.395336 O\n0.366168 0.736017 0.389792 O\n0.374008 0.258731 0.857732 O\n0.875992 0.241269 0.392268 O\n0.856231 0.494577 0.383033 O\n0.397260 0.501092 0.871217 O\n0.374725 0.757647 0.857679 O\n0.871589 0.262623 0.873756 O\n0.875275 0.742353 0.392321 O\n0.865913 0.498711 0.869459 O\n0.393769 0.005423 0.866967 O\n0.883832 0.763983 0.860208 O\n0.878644 0.011879 0.854664 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.075132678894285,
"density_atomic": 0.09015365184148584,
"volume": 310.58087418612246,
"volume_molar": 6.679863363259571,
"formula_full": "Fe9 Cu3 O16",
"formula_reduced": "Fe9Cu3O16",
"formula_anonymous": "A3B9C16",
"energy": -207.42882716,
"energy_per_atom": -7.408172398571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.13282716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.9992612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.016000Z",
"spacegroup": 2
},
{
"id": "mp-25447",
"created_at": "2022-09-04T14:39:22.311656Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.764962 0.000000 0.000000\n0.000000 6.352357 0.000000\n0.000000 0.000000 10.260812\nLi Cr P O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.449834 0.750000 0.215467 Cr\n0.050166 0.750000 0.715467 Cr\n0.550166 0.250000 0.784533 Cr\n0.949834 0.250000 0.284533 Cr\n0.582503 0.750000 0.906398 P\n0.917497 0.750000 0.406398 P\n0.082503 0.250000 0.593602 P\n0.417497 0.250000 0.093602 P\n0.786463 0.553251 0.338789 O\n0.304146 0.250000 0.950493 O\n0.213537 0.053251 0.661211 O\n0.713537 0.946749 0.838789 O\n0.786463 0.946749 0.338789 O\n0.213537 0.446749 0.661211 O\n0.256581 0.750000 0.900658 O\n0.713537 0.553251 0.838789 O\n0.286463 0.053251 0.161211 O\n0.804146 0.750000 0.549507 O\n0.195854 0.250000 0.450493 O\n0.743419 0.250000 0.099342 O\n0.286463 0.446749 0.161211 O\n0.695854 0.750000 0.049507 O\n0.756581 0.250000 0.599342 O\n0.243419 0.750000 0.400658 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.291512568766121,
"density_atomic": 0.09015336925716379,
"volume": 310.5818476970017,
"volume_molar": 6.6798843011865205,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -218.9349904,
"energy_per_atom": -7.8191068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.9469904,
"band_gap": 2.1346,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0004546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.725000Z",
"spacegroup": 62
},
{
"id": "mp-40575",
"created_at": "2022-09-04T14:42:57.260370Z",
"structure_string": "Li2 Ni4 P8 H6 O28\n1.0\n6.488949 5.518318 0.000000\n-6.488949 5.518318 0.000000\n0.000000 4.866307 7.434478\nLi Ni P H O\n2 4 8 6 28\ndirect\n0.364278 0.643871 0.742730 Li\n0.643871 0.364278 0.242730 Li\n0.502963 0.001508 0.002986 Ni\n0.405168 0.595374 0.251330 Ni\n0.595374 0.405168 0.751330 Ni\n0.001508 0.502963 0.502986 Ni\n0.285788 0.855158 0.434934 P\n0.676997 0.765770 0.816868 P\n0.143830 0.720305 0.071558 P\n0.765770 0.676997 0.316868 P\n0.232171 0.323695 0.685392 P\n0.855158 0.285788 0.934934 P\n0.323695 0.232171 0.185392 P\n0.720305 0.143830 0.571558 P\n0.025320 0.526771 0.990652 H\n0.731241 0.941306 0.207302 H\n0.941306 0.731241 0.707302 H\n0.061817 0.269373 0.289974 H\n0.269373 0.061817 0.789974 H\n0.526771 0.025320 0.490652 H\n0.278417 0.905014 0.961476 O\n0.734572 0.949763 0.643276 O\n0.574721 0.787357 0.983681 O\n0.380037 0.860049 0.550952 O\n0.142683 0.629330 0.945736 O\n0.855335 0.744209 0.812760 O\n0.096411 0.723583 0.540151 O\n0.396386 0.831315 0.269835 O\n0.744209 0.855335 0.312760 O\n0.569061 0.625234 0.793341 O\n0.167210 0.603339 0.232152 O\n0.949763 0.734572 0.143276 O\n0.787357 0.574721 0.483681 O\n0.375457 0.431387 0.706476 O\n0.625234 0.569061 0.293341 O\n0.212881 0.425839 0.516615 O\n0.049533 0.265909 0.856874 O\n0.831315 0.396386 0.769835 O\n0.431387 0.375457 0.206476 O\n0.257188 0.146873 0.685048 O\n0.603339 0.167210 0.732152 O\n0.905014 0.278417 0.461476 O\n0.146873 0.257188 0.185048 O\n0.860049 0.380037 0.050952 O\n0.629330 0.142683 0.445736 O\n0.425839 0.212881 0.016615 O\n0.265909 0.049533 0.356875 O\n0.723583 0.096411 0.040151 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Ni-O-P",
"density": 2.964346296656306,
"density_atomic": 0.09015289483893917,
"volume": 532.4288264481515,
"volume_molar": 6.679919453234123,
"formula_full": "Li2 Ni4 P8 H6 O28",
"formula_reduced": "LiNi2P4H3O14",
"formula_anonymous": "AB2C3D4E14",
"energy": -336.40077978,
"energy_per_atom": -7.00834957875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.00077978,
"band_gap": 5.0358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.729000Z",
"spacegroup": 9
},
{
"id": "mp-1191211",
"created_at": "2022-09-04T14:43:22.335049Z",
"structure_string": "Ti4 V4 O16\n1.0\n0.000007 4.710601 0.000037\n5.791683 -0.000029 -4.681173\n-5.786481 -0.000049 -5.080865\nTi V O\n4 4 16\ndirect\n0.526761 0.416468 0.315359 Ti\n0.026757 0.083529 0.184647 Ti\n0.473240 0.583528 0.684642 Ti\n0.973245 0.916475 0.815353 Ti\n0.506514 0.287622 0.919762 V\n0.006510 0.212377 0.580245 V\n0.493494 0.712377 0.080230 V\n0.993497 0.787623 0.419762 V\n0.285972 0.259607 0.144276 O\n0.785970 0.240396 0.355724 O\n0.714020 0.740399 0.855724 O\n0.214023 0.759598 0.644276 O\n0.247259 0.155958 0.777480 O\n0.747255 0.344046 0.722526 O\n0.752740 0.844042 0.222527 O\n0.252746 0.655955 0.277467 O\n0.185479 0.023457 0.394691 O\n0.685481 0.476544 0.105309 O\n0.814520 0.976543 0.605312 O\n0.314518 0.523457 0.894689 O\n0.217619 0.892729 0.019701 O\n0.717615 0.607270 0.480298 O\n0.782380 0.107282 0.980306 O\n0.282385 0.392718 0.519695 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 4.06204993291324,
"density_atomic": 0.09015228475569054,
"volume": 266.2162147641531,
"volume_molar": 6.679964657933835,
"formula_full": "Ti4 V4 O16",
"formula_reduced": "TiVO4",
"formula_anonymous": "ABC4",
"energy": -217.59356547,
"energy_per_atom": -9.066398561249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.80156547,
"band_gap": 1.2628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.581000Z",
"spacegroup": 14
}
]
}