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=-decomposes_to&page=10155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10153",
"results": [
{
"id": "mp-1246055",
"created_at": "2022-09-04T14:46:24.977550Z",
"structure_string": "Fe2 C12 N18\n1.0\n7.706029 0.960851 0.000000\n11.374998 7.805176 0.000000\n0.000000 0.000000 11.824084\nFe C N\n2 12 18\ndirect\n0.000000 0.284770 0.250000 Fe\n0.000000 0.715230 0.750000 Fe\n0.681816 0.791233 0.250000 C\n0.681816 0.526951 0.750000 C\n0.318184 0.208767 0.750000 C\n0.318184 0.473049 0.250000 C\n0.682136 0.302274 0.904060 C\n0.682136 0.015590 0.095940 C\n0.682136 0.302274 0.595940 C\n0.682136 0.015590 0.404060 C\n0.317864 0.697726 0.095940 C\n0.317864 0.984410 0.904060 C\n0.317864 0.697726 0.404060 C\n0.317864 0.984410 0.595940 C\n0.000000 0.587758 0.250000 N\n0.000000 0.412243 0.750000 N\n0.380720 0.977206 0.250000 N\n0.380720 0.642073 0.750000 N\n0.619280 0.022794 0.750000 N\n0.619280 0.357927 0.250000 N\n0.000000 0.124713 0.950816 N\n0.000000 0.875287 0.049184 N\n0.000000 0.124713 0.549184 N\n0.000000 0.875287 0.450816 N\n0.380953 0.467721 0.866793 N\n0.380953 0.151326 0.133207 N\n0.380953 0.467721 0.633207 N\n0.380953 0.151326 0.366793 N\n0.619047 0.532279 0.133207 N\n0.619047 0.848674 0.866793 N\n0.619047 0.532279 0.366793 N\n0.619047 0.848674 0.633207 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-N",
"density": 1.4493589089729435,
"density_atomic": 0.05498766341382812,
"volume": 581.948713826468,
"volume_molar": 10.951803343012338,
"formula_full": "Fe2 C12 N18",
"formula_reduced": "Fe(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -269.96810315,
"energy_per_atom": -8.4365032234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.47010315,
"band_gap": 0.3102,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9982091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.269000Z",
"spacegroup": 63
},
{
"id": "mp-1378182",
"created_at": "2022-09-04T14:46:24.979867Z",
"structure_string": "La2 Cr2 Fe2 O12\n1.0\n5.479120 0.000000 0.000000\n0.000000 5.333233 0.000000\n0.000000 5.261555 7.688291\nLa Cr Fe O\n2 2 2 12\ndirect\n0.212099 0.746062 0.245982 La\n0.787901 0.746062 0.745982 La\n0.730560 0.501839 0.488810 Cr\n0.269440 0.501839 0.988810 Cr\n0.749899 0.995269 0.992611 Fe\n0.250101 0.995269 0.492611 Fe\n0.250025 0.778630 0.763628 O\n0.025871 0.269997 0.982959 O\n0.013286 0.704923 0.526206 O\n0.986714 0.704923 0.026206 O\n0.974129 0.269997 0.482959 O\n0.749975 0.778630 0.263628 O\n0.743421 0.203728 0.743359 O\n0.542244 0.734020 0.529304 O\n0.513521 0.304944 0.977329 O\n0.486479 0.304944 0.477329 O\n0.457756 0.734020 0.029304 O\n0.256579 0.203728 0.243359 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O",
"density": 5.066598218656993,
"density_atomic": 0.08012007041864548,
"volume": 224.66280803231862,
"volume_molar": 7.51639474170823,
"formula_full": "La2 Cr2 Fe2 O12",
"formula_reduced": "LaCrFeO6",
"formula_anonymous": "ABCD6",
"energy": -143.34378409,
"energy_per_atom": -7.963543560555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.58978409,
"band_gap": 0.5343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.226000Z",
"spacegroup": 7
},
{
"id": "mp-1424931",
"created_at": "2022-09-04T14:46:24.999135Z",
"structure_string": "V1 S2\n1.0\n7.575833 -1.590119 0.000000\n7.575833 1.590119 0.000000\n7.242077 0.000000 2.733870\nV S\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.398760 0.398760 0.398760 S\n0.601240 0.601240 0.601240 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"V",
"S"
],
"chemical_system": "S-V",
"density": 2.901008473324276,
"density_atomic": 0.04554632913888022,
"volume": 65.86699865212796,
"volume_molar": 13.222011244061495,
"formula_full": "V1 S2",
"formula_reduced": "VS2",
"formula_anonymous": "AB2",
"energy": -20.90739389,
"energy_per_atom": -6.969131296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.90139389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6076121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.397000Z",
"spacegroup": 166
},
{
"id": "mp-1658552",
"created_at": "2022-09-04T14:46:25.054536Z",
"structure_string": "Sr2 Ni2 P4 O16\n1.0\n5.525053 -0.086454 -1.044150\n-1.590496 6.427524 -2.453027\n-0.013869 -0.178920 9.079659\nSr Ni P O\n2 2 4 16\ndirect\n0.252364 0.786943 0.046745 Sr\n0.747636 0.213057 0.953255 Sr\n0.665741 0.851480 0.553298 Ni\n0.334259 0.148520 0.446702 Ni\n0.397533 0.434319 0.241853 P\n0.602467 0.565681 0.758147 P\n0.847973 0.026206 0.302810 P\n0.152027 0.973794 0.697190 P\n0.816639 0.555977 0.885518 O\n0.639023 0.464049 0.189748 O\n0.652648 0.785918 0.750999 O\n0.944400 0.099020 0.703996 O\n0.360977 0.535951 0.810252 O\n0.981902 0.755187 0.570181 O\n0.018098 0.244813 0.429819 O\n0.272661 0.993362 0.868401 O\n0.347352 0.214082 0.249001 O\n0.727339 0.006638 0.131599 O\n0.183361 0.444023 0.114482 O\n0.410194 0.603907 0.411799 O\n0.589806 0.396093 0.588201 O\n0.630150 0.950300 0.369583 O\n0.055600 0.900980 0.296004 O\n0.369850 0.049700 0.630417 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sr",
"density": 3.5076131746820076,
"density_atomic": 0.0753830384728944,
"volume": 318.37400675524265,
"volume_molar": 7.988721179188592,
"formula_full": "Sr2 Ni2 P4 O16",
"formula_reduced": "SrNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -172.57771526000002,
"energy_per_atom": -7.190738135833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.50371526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8840733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.491000Z",
"spacegroup": 2
},
{
"id": "mp-1214110",
"created_at": "2022-09-04T14:46:25.057956Z",
"structure_string": "Cd4 C16 S16 N40 O24\n1.0\n9.226111 0.000000 0.000000\n0.000000 13.035742 0.000000\n0.000000 0.246221 15.766677\nCd C S N O\n4 16 16 40 24\ndirect\n0.039676 0.745348 0.548336 Cd\n0.960324 0.254652 0.451664 Cd\n0.539676 0.254652 0.951664 Cd\n0.460324 0.745348 0.048336 Cd\n0.277093 0.355604 0.548852 C\n0.722907 0.644396 0.451148 C\n0.777093 0.644396 0.951148 C\n0.222907 0.355604 0.048852 C\n0.378333 0.784259 0.833646 C\n0.621667 0.215741 0.166354 C\n0.878333 0.215741 0.666354 C\n0.121667 0.784259 0.333646 C\n0.327681 0.368180 0.802097 C\n0.672319 0.631820 0.197903 C\n0.827681 0.631820 0.697903 C\n0.172319 0.368180 0.302097 C\n0.277862 0.933623 0.499554 C\n0.722138 0.066377 0.500446 C\n0.777862 0.066377 0.000446 C\n0.222138 0.933623 0.999554 C\n0.021344 0.631071 0.682389 S\n0.978656 0.368929 0.317611 S\n0.521344 0.368929 0.817611 S\n0.478656 0.631071 0.182389 S\n0.229516 0.233324 0.504677 S\n0.770484 0.766676 0.495323 S\n0.729516 0.766676 0.995323 S\n0.270484 0.233324 0.004677 S\n0.145730 0.921532 0.584718 S\n0.854270 0.078468 0.415282 S\n0.645730 0.078468 0.915282 S\n0.354270 0.921532 0.084718 S\n0.326220 0.689809 0.913447 S\n0.673780 0.310191 0.086553 S\n0.826220 0.310191 0.586553 S\n0.173780 0.689809 0.413447 S\n0.279214 0.988435 0.939049 N\n0.720786 0.011565 0.060951 N\n0.779214 0.011565 0.560951 N\n0.220786 0.988435 0.439049 N\n0.007874 0.175166 0.660662 N\n0.992126 0.824834 0.339338 N\n0.507874 0.824834 0.839338 N\n0.492126 0.175166 0.160662 N\n0.278932 0.280794 0.775078 N\n0.721068 0.719206 0.224922 N\n0.778932 0.719206 0.724922 N\n0.221068 0.280794 0.275078 N\n0.401085 0.888876 0.515081 N\n0.598915 0.111124 0.484919 N\n0.901085 0.111124 0.984919 N\n0.098915 0.888876 0.015081 N\n0.416427 0.640078 0.632567 N\n0.583573 0.359922 0.367433 N\n0.916427 0.359922 0.867433 N\n0.083573 0.640078 0.132567 N\n0.273835 0.798663 0.777784 N\n0.726165 0.201337 0.222216 N\n0.773835 0.201337 0.722216 N\n0.226165 0.798663 0.277784 N\n0.418508 0.367382 0.552298 N\n0.581492 0.632618 0.447702 N\n0.918508 0.632618 0.947702 N\n0.081492 0.367382 0.052298 N\n0.273931 0.456440 0.821237 N\n0.726069 0.543560 0.178763 N\n0.773931 0.543560 0.678763 N\n0.226069 0.456440 0.321237 N\n0.170621 0.414881 0.570640 N\n0.829379 0.585119 0.429360 N\n0.670621 0.585119 0.929360 N\n0.329379 0.414881 0.070640 N\n0.957320 0.941656 0.793815 N\n0.042680 0.058344 0.206185 N\n0.457320 0.058344 0.706185 N\n0.542680 0.941656 0.293815 N\n0.453267 0.560073 0.671885 O\n0.546733 0.439927 0.328115 O\n0.953267 0.439927 0.828115 O\n0.046733 0.560073 0.171885 O\n0.310805 0.634983 0.580627 O\n0.689195 0.365017 0.419373 O\n0.810805 0.365017 0.919373 O\n0.189195 0.634983 0.080627 O\n0.480602 0.723315 0.643436 O\n0.519398 0.276685 0.356564 O\n0.980602 0.276685 0.856564 O\n0.019398 0.723315 0.143436 O\n0.977807 0.976546 0.189461 O\n0.022193 0.023454 0.810539 O\n0.477807 0.023454 0.310539 O\n0.522193 0.976546 0.689461 O\n0.884956 0.935764 0.726961 O\n0.115044 0.064236 0.273039 O\n0.384956 0.064236 0.773039 O\n0.615044 0.935764 0.226961 O\n0.965465 0.866205 0.844197 O\n0.034535 0.133795 0.155803 O\n0.465465 0.133795 0.655803 O\n0.534535 0.866205 0.344197 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Cd",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-N-O-S",
"density": 1.8381859587378115,
"density_atomic": 0.05273578287318954,
"volume": 1896.2456713777015,
"volume_molar": 11.419458348577221,
"formula_full": "Cd4 C16 S16 N40 O24",
"formula_reduced": "CdC4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -588.9893400799999,
"energy_per_atom": -5.889893400799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.45334008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3496811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.135000Z",
"spacegroup": 14
},
{
"id": "mp-1227252",
"created_at": "2022-09-04T14:46:25.317082Z",
"structure_string": "Ca1 La4 Ti3 Ru1 O15\n1.0\n2.775693 -4.807641 0.000000\n2.775693 4.807641 0.000000\n0.000000 0.000000 11.117096\nCa La Ti Ru O\n1 4 3 1 15\ndirect\n0.333333 0.666667 0.001504 Ca\n0.666667 0.333333 0.424334 La\n0.000000 0.000000 0.574786 La\n0.666667 0.333333 0.780423 La\n0.000000 0.000000 0.218682 La\n0.333333 0.666667 0.319370 Ti\n0.333333 0.666667 0.680773 Ti\n0.666667 0.333333 0.103096 Ti\n0.000000 0.000000 0.899261 Ru\n0.999123 0.499561 0.203289 O\n0.500439 0.499561 0.203289 O\n0.500439 0.000877 0.203289 O\n0.664867 0.832434 0.795622 O\n0.167566 0.832434 0.795622 O\n0.167566 0.335133 0.795622 O\n0.832197 0.167803 0.001409 O\n0.832197 0.664394 0.001409 O\n0.335606 0.167803 0.001409 O\n0.987073 0.493536 0.601716 O\n0.506464 0.493536 0.601716 O\n0.506464 0.012927 0.601716 O\n0.680098 0.840049 0.397208 O\n0.159951 0.840049 0.397208 O\n0.159951 0.319902 0.397208 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Ru",
"O"
],
"chemical_system": "Ca-La-O-Ru-Ti",
"density": 6.046353538735341,
"density_atomic": 0.08088843439956592,
"volume": 296.70496379552617,
"volume_molar": 7.444996067364011,
"formula_full": "Ca1 La4 Ti3 Ru1 O15",
"formula_reduced": "CaLa4Ti3RuO15",
"formula_anonymous": "ABC3D4E15",
"energy": -210.32730289,
"energy_per_atom": -8.763637620416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.02230289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.586000Z",
"spacegroup": 156
},
{
"id": "mp-23749",
"created_at": "2022-09-04T14:46:25.404813Z",
"structure_string": "V2 H24 Cl6 O12\n1.0\n6.424955 0.000000 0.000000\n0.000000 6.550373 0.000000\n0.000000 1.834127 11.856724\nV H Cl O\n2 24 6 12\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.344561 0.215473 0.046906 H\n0.844561 0.784527 0.453094 H\n0.655439 0.784527 0.953094 H\n0.155439 0.215473 0.546906 H\n0.366221 0.980933 0.118593 H\n0.866221 0.019067 0.381407 H\n0.633779 0.019067 0.881407 H\n0.133779 0.980933 0.618593 H\n0.903722 0.209880 0.169333 H\n0.403722 0.790120 0.330667 H\n0.096278 0.790120 0.830667 H\n0.596278 0.209880 0.669333 H\n0.763212 0.311781 0.060644 H\n0.263212 0.688219 0.439356 H\n0.236788 0.688219 0.939356 H\n0.736788 0.311781 0.560644 H\n0.950095 0.336872 0.328446 H\n0.450095 0.663128 0.171554 H\n0.049905 0.663128 0.671554 H\n0.549905 0.336872 0.828446 H\n0.145898 0.210803 0.305257 H\n0.645898 0.789197 0.194743 H\n0.854102 0.789197 0.694743 H\n0.354102 0.210803 0.805257 H\n0.966111 0.727818 0.157761 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.533889 0.727818 0.657761 Cl\n0.033889 0.272182 0.842239 Cl\n0.466111 0.272182 0.342239 Cl\n0.852343 0.193253 0.091831 O\n0.508673 0.211260 0.798426 O\n0.008673 0.788740 0.701574 O\n0.491327 0.788740 0.201574 O\n0.991327 0.211260 0.298426 O\n0.647657 0.193253 0.591831 O\n0.276652 0.078446 0.066288 O\n0.776652 0.921554 0.433712 O\n0.723348 0.921554 0.933712 O\n0.223348 0.078446 0.566288 O\n0.352343 0.806747 0.408169 O\n0.147657 0.806747 0.908169 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-V",
"density": 1.7663077861881438,
"density_atomic": 0.08817629463945303,
"volume": 499.0003286020699,
"volume_molar": 6.829659586654361,
"formula_full": "V2 H24 Cl6 O12",
"formula_reduced": "VH12(ClO2)3",
"formula_anonymous": "AB3C6D12",
"energy": -230.33158444,
"energy_per_atom": -5.234808737272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.00358444,
"band_gap": 2.2597,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.776000Z",
"spacegroup": 14
},
{
"id": "mp-1199761",
"created_at": "2022-09-04T14:46:25.410535Z",
"structure_string": "Lu4 H32 S6 O40\n1.0\n0.000000 -6.649160 0.000000\n-6.884483 3.324580 0.000000\n4.205833 0.000000 -17.938449\nLu H S O\n4 32 6 40\ndirect\n0.146852 0.336495 0.393110 Lu\n0.810357 0.663505 0.106890 Lu\n0.853148 0.663505 0.606890 Lu\n0.189643 0.336495 0.893110 Lu\n0.494342 0.705512 0.481678 H\n0.788830 0.294488 0.018322 H\n0.505658 0.294488 0.518322 H\n0.211170 0.705512 0.981678 H\n0.279208 0.744480 0.487747 H\n0.534728 0.255520 0.012253 H\n0.720792 0.255520 0.512253 H\n0.465272 0.744480 0.987747 H\n0.200583 0.440729 0.248399 H\n0.759855 0.559271 0.251601 H\n0.799417 0.559271 0.751601 H\n0.240145 0.440729 0.748399 H\n0.370763 0.642289 0.304845 H\n0.728474 0.357711 0.195155 H\n0.629237 0.357711 0.695155 H\n0.271526 0.642289 0.804845 H\n0.692265 0.017992 0.393462 H\n0.674274 0.982008 0.106538 H\n0.307735 0.982008 0.606538 H\n0.325726 0.017992 0.893462 H\n0.836172 0.994988 0.455862 H\n0.841183 0.005012 0.044138 H\n0.163828 0.005012 0.544138 H\n0.158817 0.994988 0.955862 H\n0.052231 0.905622 0.356629 H\n0.146610 0.094378 0.143371 H\n0.947769 0.094378 0.643371 H\n0.853390 0.905622 0.856629 H\n0.310571 0.029449 0.345642 H\n0.281122 0.970551 0.154358 H\n0.689429 0.970551 0.654358 H\n0.718878 0.029449 0.845642 H\n0.247314 0.441914 0.588145 S\n0.805400 0.558086 0.911855 S\n0.752686 0.558086 0.411855 S\n0.194600 0.441914 0.088145 S\n0.691194 0.000000 0.250000 S\n0.308806 0.000000 0.750000 S\n0.224977 0.305601 0.513007 O\n0.919377 0.694399 0.986993 O\n0.775023 0.694399 0.486993 O\n0.080623 0.305601 0.013007 O\n0.481341 0.601391 0.603548 O\n0.879950 0.398609 0.896452 O\n0.518659 0.398609 0.396452 O\n0.120050 0.601391 0.103548 O\n0.093160 0.532570 0.583113 O\n0.560590 0.467430 0.916887 O\n0.906840 0.467430 0.416887 O\n0.439410 0.532570 0.083113 O\n0.191321 0.323695 0.645484 O\n0.867626 0.676305 0.854516 O\n0.808679 0.676305 0.354516 O\n0.132374 0.323695 0.145484 O\n0.904207 0.165485 0.289936 O\n0.738722 0.834515 0.210064 O\n0.095793 0.834515 0.710064 O\n0.261278 0.165485 0.789936 O\n0.527734 0.928683 0.305442 O\n0.599051 0.071317 0.194558 O\n0.472266 0.071317 0.694558 O\n0.400949 0.928683 0.805442 O\n0.351910 0.676239 0.454246 O\n0.675671 0.323761 0.045754 O\n0.648090 0.323761 0.545754 O\n0.324329 0.676239 0.954246 O\n0.263685 0.502102 0.300886 O\n0.761583 0.497898 0.199114 O\n0.736315 0.497898 0.699114 O\n0.238417 0.502102 0.800886 O\n0.810764 0.094426 0.436477 O\n0.716338 0.905574 0.063523 O\n0.189236 0.905574 0.563523 O\n0.283662 0.094426 0.936477 O\n0.179172 0.040931 0.366269 O\n0.138242 0.959069 0.133731 O\n0.820828 0.959069 0.633731 O\n0.861758 0.040931 0.866269 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Lu",
"H",
"S",
"O"
],
"chemical_system": "H-Lu-O-S",
"density": 3.1637222609795943,
"density_atomic": 0.09985983559525687,
"volume": 821.1509613570286,
"volume_molar": 6.030593505489448,
"formula_full": "Lu4 H32 S6 O40",
"formula_reduced": "Lu2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -500.22548043,
"energy_per_atom": -6.1003107369512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.74548043,
"band_gap": 5.1921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0264396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.827000Z",
"spacegroup": 15
},
{
"id": "mp-1197192",
"created_at": "2022-09-04T14:46:25.427425Z",
"structure_string": "K24 Tl8 F48\n1.0\n0.000000 9.241275 9.241275\n9.241275 0.000000 9.241275\n9.241275 9.241275 0.000000\nK Tl F\n24 8 48\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.357318 0.880894 0.880894 K\n0.880894 0.880894 0.357318 K\n0.880894 0.357318 0.880894 K\n0.880894 0.880894 0.880894 K\n0.892682 0.369106 0.369106 K\n0.369106 0.369106 0.892682 K\n0.369106 0.892682 0.369106 K\n0.369106 0.369106 0.369106 K\n0.261835 0.738165 0.261835 K\n0.738165 0.261835 0.738165 K\n0.261835 0.261835 0.738165 K\n0.738165 0.738165 0.261835 K\n0.738165 0.261835 0.261835 K\n0.261835 0.738165 0.738165 K\n0.988165 0.511835 0.988165 K\n0.511835 0.988165 0.511835 K\n0.988165 0.988165 0.511835 K\n0.511835 0.511835 0.988165 K\n0.511835 0.988165 0.988165 K\n0.988165 0.511835 0.511835 K\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.125000 0.625000 0.625000 Tl\n0.625000 0.625000 0.125000 Tl\n0.625000 0.125000 0.625000 Tl\n0.625000 0.625000 0.625000 Tl\n0.745204 0.074390 0.227279 F\n0.227279 0.953127 0.745204 F\n0.074390 0.745204 0.953127 F\n0.953127 0.227279 0.074390 F\n0.227279 0.745204 0.074390 F\n0.745204 0.227279 0.953127 F\n0.953127 0.074390 0.745204 F\n0.074390 0.953127 0.227279 F\n0.074390 0.227279 0.745204 F\n0.953127 0.745204 0.227279 F\n0.745204 0.953127 0.074390 F\n0.227279 0.074390 0.953127 F\n0.504796 0.175610 0.022721 F\n0.022721 0.296873 0.504796 F\n0.175610 0.504796 0.296873 F\n0.296873 0.022721 0.175610 F\n0.022721 0.504796 0.175610 F\n0.504796 0.022721 0.296873 F\n0.296873 0.175610 0.504796 F\n0.175610 0.296873 0.022721 F\n0.175610 0.022721 0.504796 F\n0.296873 0.504796 0.022721 F\n0.504796 0.296873 0.175610 F\n0.022721 0.175610 0.296873 F\n0.245524 0.534478 0.738652 F\n0.738652 0.481347 0.245524 F\n0.534478 0.245524 0.481347 F\n0.481347 0.738652 0.534478 F\n0.738652 0.245524 0.534478 F\n0.245524 0.738652 0.481347 F\n0.481347 0.534478 0.245524 F\n0.534478 0.481347 0.738652 F\n0.534478 0.738652 0.245524 F\n0.481347 0.245524 0.738652 F\n0.245524 0.481347 0.534478 F\n0.738652 0.534478 0.481347 F\n0.004476 0.715522 0.511348 F\n0.511348 0.768653 0.004476 F\n0.715522 0.004476 0.768653 F\n0.768653 0.511348 0.715522 F\n0.511348 0.004476 0.715522 F\n0.004476 0.511348 0.768653 F\n0.768653 0.715522 0.004476 F\n0.715522 0.768653 0.511348 F\n0.715522 0.511348 0.004476 F\n0.768653 0.004476 0.511348 F\n0.004476 0.768653 0.715522 F\n0.511348 0.715522 0.768653 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"Tl",
"F"
],
"chemical_system": "F-K-Tl",
"density": 3.666651936873636,
"density_atomic": 0.05068323288915555,
"volume": 1578.4312767687954,
"volume_molar": 11.881919160860255,
"formula_full": "K24 Tl8 F48",
"formula_reduced": "K3TlF6",
"formula_anonymous": "AB3C6",
"energy": -354.0645062,
"energy_per_atom": -4.4258063275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.88850619999994,
"band_gap": 3.7547,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0403187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.931000Z",
"spacegroup": 203
},
{
"id": "mp-1245229",
"created_at": "2022-09-04T14:46:25.428864Z",
"structure_string": "Si45 N60\n1.0\n10.559446 0.182119 0.042840\n0.176255 10.094940 0.392738\n0.044521 0.392610 10.974027\nSi N\n45 60\ndirect\n0.883342 0.819530 0.561788 Si\n0.148315 0.182790 0.481306 Si\n0.959564 0.410043 0.837818 Si\n0.390337 0.461447 0.896075 Si\n0.192056 0.961684 0.904689 Si\n0.223199 0.688483 0.515873 Si\n0.494827 0.867336 0.262896 Si\n0.757193 0.264074 0.706059 Si\n0.694939 0.698939 0.618980 Si\n0.223444 0.199258 0.215500 Si\n0.634756 0.307262 0.961055 Si\n0.640612 0.069872 0.901293 Si\n0.764119 0.704734 0.062527 Si\n0.747944 0.967317 0.127498 Si\n0.146904 0.459738 0.370021 Si\n0.104296 0.252928 0.974634 Si\n0.169134 0.671352 0.795828 Si\n0.903034 0.334956 0.373290 Si\n0.442453 0.420211 0.284101 Si\n0.870962 0.075675 0.527372 Si\n0.640569 0.012921 0.640394 Si\n0.701961 0.441954 0.202806 Si\n0.490119 0.637194 0.098256 Si\n0.002736 0.327242 0.588861 Si\n0.656807 0.456254 0.471248 Si\n0.505121 0.160240 0.167831 Si\n0.969006 0.505912 0.170692 Si\n0.042964 0.732153 0.024879 Si\n0.364628 0.486767 0.537613 Si\n0.027752 0.742614 0.308338 Si\n0.230368 0.484297 0.113455 Si\n0.893332 0.653077 0.822323 Si\n0.244968 0.295705 0.740050 Si\n0.034541 0.001988 0.135827 Si\n0.654589 0.009934 0.368565 Si\n0.429376 0.696496 0.687499 Si\n0.504474 0.278055 0.561168 Si\n0.869179 0.250918 0.106593 Si\n0.743085 0.746086 0.353364 Si\n0.398148 0.978733 0.513185 Si\n0.377173 0.148359 0.978826 Si\n0.217928 0.942232 0.354189 Si\n0.135289 0.930685 0.632036 Si\n0.394487 0.978900 0.773354 Si\n0.646547 0.571840 0.867773 Si\n0.514614 0.100396 0.534020 N\n0.345068 0.285678 0.875636 N\n0.364980 0.532878 0.033126 N\n0.584972 0.653882 0.728847 N\n0.162693 0.759173 0.647025 N\n0.603342 0.024315 0.215044 N\n0.800840 0.518166 0.855573 N\n0.758019 0.800051 0.191338 N\n0.972232 0.197606 0.480614 N\n0.382057 0.939626 0.362272 N\n0.285180 0.485948 0.262087 N\n0.891735 0.736744 0.958688 N\n0.880457 0.075275 0.139234 N\n0.438900 0.774416 0.163525 N\n0.609410 0.846690 0.380168 N\n0.714847 0.317146 0.097765 N\n0.977210 0.948534 0.589493 N\n0.354248 0.993098 0.924951 N\n0.693848 0.619067 0.479134 N\n0.211688 0.522502 0.496026 N\n0.146332 0.794915 0.909450 N\n0.416583 0.874463 0.651261 N\n0.038585 0.572936 0.810100 N\n0.375255 0.345525 0.639451 N\n0.107165 0.068837 0.996518 N\n0.181026 0.316774 0.097953 N\n0.647520 0.345934 0.603250 N\n0.894483 0.779215 0.406706 N\n0.711950 0.949187 0.983613 N\n0.769785 0.111474 0.645365 N\n0.388498 0.654680 0.546406 N\n0.994926 0.431654 0.460208 N\n0.086449 0.565272 0.065057 N\n0.201204 0.272390 0.357026 N\n0.216147 0.002668 0.748041 N\n0.219371 0.018832 0.504417 N\n0.744212 0.387137 0.356738 N\n0.789595 0.067991 0.398242 N\n0.486950 0.421357 0.445404 N\n0.551629 0.438443 0.890984 N\n0.119217 0.333212 0.831933 N\n0.712024 0.871545 0.589415 N\n0.327678 0.598922 0.791333 N\n0.620481 0.664379 0.994133 N\n0.947586 0.307150 0.977081 N\n0.499771 0.267497 0.270201 N\n0.899489 0.341160 0.704546 N\n0.150368 0.253629 0.618316 N\n0.539756 0.169296 0.003733 N\n0.813787 0.556604 0.147256 N\n0.853354 0.693653 0.670783 N\n0.160440 0.788278 0.390787 N\n0.135801 0.049051 0.251859 N\n0.555253 0.522479 0.211149 N\n0.350643 0.127980 0.136025 N\n0.552961 0.026658 0.775145 N\n0.946266 0.334825 0.221065 N\n0.042782 0.578766 0.287949 N\n0.036579 0.827955 0.156406 N\n0.711170 0.220669 0.852584 N\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 2.9921005288874123,
"density_atomic": 0.08991230881708771,
"volume": 1167.8045128793856,
"volume_molar": 6.697793482593232,
"formula_full": "Si45 N60",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -842.52441334,
"energy_per_atom": -8.024042031809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.86441334,
"band_gap": 1.4928,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.732000Z",
"spacegroup": 1
},
{
"id": "mp-1210707",
"created_at": "2022-09-04T14:46:25.449813Z",
"structure_string": "Mg1 Bi2 F12\n1.0\n6.105249 0.000000 0.000000\n0.000000 6.105249 0.000000\n0.000000 0.000000 7.397222\nMg Bi F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.226721 Bi\n0.500000 0.000000 0.773279 Bi\n0.234055 0.208604 0.803248 F\n0.765945 0.791396 0.803248 F\n0.208604 0.765945 0.196752 F\n0.791396 0.234055 0.196752 F\n0.000000 0.500000 0.499166 F\n0.500000 0.000000 0.500834 F\n0.000000 0.500000 0.954714 F\n0.500000 0.000000 0.045286 F\n0.208604 0.234055 0.196752 F\n0.791396 0.765945 0.196752 F\n0.234055 0.791396 0.803248 F\n0.765945 0.208604 0.803248 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"F"
],
"chemical_system": "Bi-F-Mg",
"density": 4.036531323807565,
"density_atomic": 0.05440212250944163,
"volume": 275.7245362512595,
"volume_molar": 11.06967978860538,
"formula_full": "Mg1 Bi2 F12",
"formula_reduced": "MgBi2F12",
"formula_anonymous": "AB2C12",
"energy": -67.36452452,
"energy_per_atom": -4.490968301333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.82052451999999,
"band_gap": 1.8808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.377000Z",
"spacegroup": 115
},
{
"id": "mp-1187458",
"created_at": "2022-09-04T14:46:25.455035Z",
"structure_string": "Tc1 Pt1\n1.0\n1.391353 -2.409894 0.000000\n1.391353 2.409894 0.000000\n0.000000 0.000000 4.485865\nTc Pt\n1 1\ndirect\n0.666667 0.333333 0.000000 Tc\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tc",
"Pt"
],
"chemical_system": "Pt-Tc",
"density": 16.1781829839038,
"density_atomic": 0.06648421285622842,
"volume": 30.08232953475713,
"volume_molar": 9.058001142350637,
"formula_full": "Tc1 Pt1",
"formula_reduced": "TcPt",
"formula_anonymous": "AB",
"energy": -16.54490044,
"energy_per_atom": -8.27245022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.54490044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.403000Z",
"spacegroup": 187
}
]
}