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{
"id": "mp-850331",
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{
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"structure_string": "Hf3 Ag1\n1.0\n4.371479 0.000000 0.000000\n0.000000 4.371479 0.000000\n0.000000 0.000000 4.371479\nHf Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Ag\n",
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"spacegroup": 221
},
{
"id": "mp-1272159",
"created_at": "2022-09-04T14:39:27.873486Z",
"structure_string": "Li4 V6 O12\n1.0\n1.691082 -4.163927 -2.582425\n4.371860 -0.188251 5.141570\n-4.353327 -4.418251 2.492030\nLi V O\n4 6 12\ndirect\n0.005270 0.673778 0.670027 Li\n0.493619 0.168317 0.170684 Li\n0.000560 0.328911 0.327365 Li\n0.496309 0.829181 0.829620 Li\n0.748152 0.582678 0.082666 V\n0.253114 0.086476 0.589446 V\n0.249373 0.411611 0.908075 V\n0.750829 0.916796 0.416630 V\n0.247745 0.752220 0.249993 V\n0.751225 0.248571 0.752100 V\n0.385719 0.144273 0.866178 O\n0.903823 0.643255 0.355363 O\n0.595139 0.852065 0.142264 O\n0.121192 0.370351 0.649706 O\n0.878965 0.315839 0.033201 O\n0.370108 0.808978 0.527066 O\n0.357172 0.467786 0.180957 O\n0.876641 0.971066 0.690226 O\n0.619486 0.527327 0.811939 O\n0.133539 0.026763 0.309556 O\n0.134596 0.685645 0.968567 O\n0.627425 0.188114 0.468370 O\n",
"nsites": 22,
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"volume": 228.18703708758505,
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"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
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"updated_at": "2021-11-28T01:34:45.319000Z",
"spacegroup": 5
},
{
"id": "mp-2062",
"created_at": "2022-09-04T14:39:27.874712Z",
"structure_string": "La2 Si4\n1.0\n-2.174033 2.174033 6.903487\n2.174033 -2.174033 6.903487\n2.174033 2.174033 -6.903487\nLa Si\n2 4\ndirect\n0.750000 0.250000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.166710 0.666710 0.500000 Si\n0.583290 0.583290 0.000000 Si\n0.333290 0.833290 0.500000 Si\n0.416710 0.416710 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.963902180282632,
"density_atomic": 0.045971691499538725,
"volume": 130.51510188743444,
"volume_molar": 13.099671914531196,
"formula_full": "La2 Si4",
"formula_reduced": "LaSi2",
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"updated_at": "2021-11-28T01:34:34.903000Z",
"spacegroup": 141
},
{
"id": "mp-865934",
"created_at": "2022-09-04T14:39:27.879173Z",
"structure_string": "Yb2 F4\n1.0\n5.138937 0.000000 0.000000\n0.000000 5.138937 0.000000\n0.000000 0.000000 3.519132\nYb F\n2 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.307294 0.307294 0.000000 F\n0.692706 0.692706 0.000000 F\n0.192706 0.807294 0.500000 F\n0.807294 0.192706 0.500000 F\n",
"nsites": 6,
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"density": 7.541455190850631,
"density_atomic": 0.06456083014848428,
"volume": 92.9356079561016,
"volume_molar": 9.32785521213033,
"formula_full": "Yb2 F4",
"formula_reduced": "YbF2",
"formula_anonymous": "AB2",
"energy": -37.52901553,
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"energy_uncorrected": -35.68101553,
"band_gap": 6.7331,
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"total_magnetization": 3.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.057000Z",
"spacegroup": 136
},
{
"id": "mp-1218895",
"created_at": "2022-09-04T14:39:27.884949Z",
"structure_string": "Sr2 Co1 Sb1 O6\n1.0\n-2.609859 2.802666 5.484422\n2.609859 -2.802666 5.484422\n2.609859 2.802666 -5.484422\nSr Co Sb O\n2 1 1 6\ndirect\n0.668259 0.168259 0.500000 Sr\n0.331741 0.831741 0.500000 Sr\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.318132 0.318132 0.000000 O\n0.257319 0.250857 0.508176 O\n0.742681 0.250857 0.993538 O\n0.681868 0.681868 0.000000 O\n0.742681 0.749143 0.491824 O\n0.257319 0.749143 0.006462 O\n",
"nsites": 10,
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"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Sr",
"density": 4.67671208963224,
"density_atomic": 0.06231903999890049,
"volume": 160.46460279517194,
"volume_molar": 9.663404250300148,
"formula_full": "Sr2 Co1 Sb1 O6",
"formula_reduced": "Sr2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -63.42903097,
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"updated_at": "2021-11-28T01:34:29.698000Z",
"spacegroup": 71
},
{
"id": "mp-560490",
"created_at": "2022-09-04T14:39:27.897105Z",
"structure_string": "La4 C4 N8 O2\n1.0\n3.140363 6.788993 0.000000\n-3.140363 6.788993 0.000000\n0.000000 1.562971 5.938443\nLa C N O\n4 4 8 2\ndirect\n0.315304 0.885229 0.424517 La\n0.114771 0.684696 0.075483 La\n0.684696 0.114771 0.575483 La\n0.885229 0.315304 0.924517 La\n0.878762 0.426371 0.388524 C\n0.426371 0.878762 0.888524 C\n0.573629 0.121238 0.111476 C\n0.121238 0.573629 0.611476 C\n0.474967 0.709362 0.031012 N\n0.525033 0.290638 0.968988 N\n0.950197 0.632867 0.753549 N\n0.709362 0.474967 0.531012 N\n0.049803 0.367133 0.246451 N\n0.367133 0.049803 0.746451 N\n0.290638 0.525033 0.468988 N\n0.632867 0.950197 0.253549 N\n0.026101 0.973899 0.750000 O\n0.973899 0.026101 0.250000 O\n",
"nsites": 18,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-La-N-O",
"density": 4.903414399921589,
"density_atomic": 0.0710861026687501,
"volume": 253.21405062642316,
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"formula_full": "La4 C4 N8 O2",
"formula_reduced": "La2C2N4O",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 15
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{
"id": "mp-1219767",
"created_at": "2022-09-04T14:39:27.901908Z",
"structure_string": "Pr1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.690225\n-4.318571 4.283538 2.345112\n-4.318571 -4.283538 -2.345112\nPr Ti Fe\n1 1 11\ndirect\n0.005731 0.994269 0.005731 Pr\n0.632295 0.367705 0.632295 Ti\n0.500337 0.997748 0.499484 Fe\n0.001399 0.997748 0.499484 Fe\n0.500337 0.500516 0.002252 Fe\n0.001399 0.500516 0.002252 Fe\n0.734148 0.765852 0.234148 Fe\n0.270144 0.229856 0.770144 Fe\n0.498879 0.772552 0.770311 Fe\n0.498879 0.229689 0.227448 Fe\n0.356915 0.643085 0.356915 Fe\n0.999768 0.358724 0.358260 Fe\n0.999768 0.641740 0.641276 Fe\n",
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"formula_full": "Pr1 Ti1 Fe11",
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{
"id": "mp-542332",
"created_at": "2022-09-04T14:39:27.956024Z",
"structure_string": "K4 Cu2 C4 O12\n1.0\n0.000000 5.809485 8.946143\n3.124067 0.000000 8.946143\n3.124067 5.809485 0.000000\nK Cu C O\n4 2 4 12\ndirect\n0.574729 0.025460 0.585028 K\n0.814783 0.585028 0.025460 K\n0.664972 0.435217 0.675271 K\n0.224540 0.675271 0.435217 K\n0.002480 0.997520 0.997520 Cu\n0.252480 0.247520 0.247520 Cu\n0.159875 0.586331 0.002738 C\n0.251056 0.002738 0.586331 C\n0.247262 0.998944 0.090125 C\n0.663669 0.090125 0.998944 C\n0.999685 0.808377 0.163138 O\n0.028799 0.163138 0.808377 O\n0.086862 0.221201 0.250315 O\n0.441623 0.250315 0.221201 O\n0.111160 0.489528 0.089885 O\n0.309426 0.089885 0.489528 O\n0.160115 0.940574 0.138840 O\n0.760472 0.138840 0.940574 O\n0.344258 0.476738 0.776136 O\n0.402868 0.776136 0.476738 O\n0.473864 0.847132 0.905742 O\n0.773262 0.905742 0.847132 O\n",
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],
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"formula_full": "K4 Cu2 C4 O12",
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"energy": -149.81754372,
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{
"id": "mp-1202111",
"created_at": "2022-09-04T14:39:27.913046Z",
"structure_string": "Ca2 Al4 Si12 O40\n1.0\n16.952935 0.000000 0.000000\n0.000000 7.379653 0.000000\n0.000000 2.457462 7.192979\nCa Al Si O\n2 4 12 40\ndirect\n0.746572 0.670207 0.852448 Ca\n0.246572 0.329793 0.147552 Ca\n0.872849 0.753581 0.432840 Al\n0.372849 0.246419 0.567160 Al\n0.613623 0.091791 0.763308 Al\n0.113623 0.908209 0.236692 Al\n0.539700 0.382503 0.380669 Si\n0.039700 0.617497 0.619331 Si\n0.865527 0.328795 0.390419 Si\n0.365527 0.671205 0.609581 Si\n0.735388 0.013679 0.489329 Si\n0.235388 0.986321 0.510671 Si\n0.948707 0.138456 0.145003 Si\n0.448707 0.861544 0.854997 Si\n0.603855 0.120585 0.183769 Si\n0.103855 0.879415 0.816231 Si\n0.979901 0.212164 0.738425 Si\n0.479901 0.787836 0.261575 Si\n0.946194 0.680802 0.606739 O\n0.446194 0.319198 0.393261 O\n0.848385 0.552670 0.364978 O\n0.348385 0.447330 0.635022 O\n0.790770 0.821497 0.540758 O\n0.290770 0.178503 0.459242 O\n0.900755 0.943648 0.242126 O\n0.400755 0.056352 0.757874 O\n0.584466 0.326061 0.212480 O\n0.084466 0.673939 0.787520 O\n0.581867 0.284665 0.578454 O\n0.081867 0.715335 0.421546 O\n0.544680 0.616146 0.324438 O\n0.044680 0.383854 0.675562 O\n0.781938 0.216281 0.403384 O\n0.281938 0.783719 0.596616 O\n0.916786 0.313647 0.214985 O\n0.416786 0.686353 0.785015 O\n0.913873 0.227888 0.580458 O\n0.413873 0.772112 0.419542 O\n0.670462 0.007474 0.333619 O\n0.170462 0.992526 0.666381 O\n0.697540 0.986698 0.695201 O\n0.197540 0.013302 0.304799 O\n0.543731 0.901127 0.818464 O\n0.043731 0.098873 0.181536 O\n0.931608 0.215830 0.921499 O\n0.431608 0.784170 0.078501 O\n0.632100 0.148311 0.970531 O\n0.132100 0.851689 0.029469 O\n0.524252 0.991592 0.222682 O\n0.024252 0.008408 0.777318 O\n0.723931 0.353001 0.827361 O\n0.223931 0.646999 0.172639 O\n0.744951 0.655077 0.180551 O\n0.244951 0.344923 0.819449 O\n0.892862 0.670736 0.889713 O\n0.392862 0.329264 0.110287 O\n0.602120 0.624222 0.815634 O\n0.102120 0.375778 0.184366 O\n",
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"formula_full": "Ca2 Al4 Si12 O40",
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{
"id": "mp-1217190",
"created_at": "2022-09-04T14:39:27.913621Z",
"structure_string": "Ti16 Fe8 O4\n1.0\n0.000000 5.805148 5.805148\n5.805148 0.000000 5.805148\n5.805148 5.805148 0.000000\nTi Fe O\n16 8 4\ndirect\n0.069690 0.069690 0.430310 Ti\n0.430310 0.069690 0.430310 Ti\n0.069690 0.430310 0.430310 Ti\n0.430310 0.430310 0.069690 Ti\n0.069690 0.430310 0.069690 Ti\n0.430310 0.069690 0.069690 Ti\n0.180706 0.180706 0.819294 Ti\n0.819294 0.180706 0.819294 Ti\n0.180706 0.819294 0.819294 Ti\n0.819294 0.819294 0.180706 Ti\n0.180706 0.819294 0.180706 Ti\n0.819294 0.180706 0.180706 Ti\n0.834766 0.834766 0.495701 Ti\n0.834766 0.495701 0.834766 Ti\n0.495701 0.834766 0.834766 Ti\n0.834766 0.834766 0.834766 Ti\n0.623607 0.623607 0.129178 Fe\n0.623607 0.129178 0.623607 Fe\n0.129178 0.623607 0.623607 Fe\n0.623607 0.623607 0.623607 Fe\n0.415962 0.415962 0.752113 Fe\n0.415962 0.752113 0.415962 Fe\n0.752113 0.415962 0.415962 Fe\n0.415962 0.415962 0.415962 Fe\n0.125487 0.125487 0.623539 O\n0.125487 0.623539 0.125487 O\n0.623539 0.125487 0.125487 O\n0.125487 0.125487 0.125487 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 5.418063896068976,
"density_atomic": 0.0715629354295214,
"volume": 391.2639948591228,
"volume_molar": 8.415167326291265,
"formula_full": "Ti16 Fe8 O4",
"formula_reduced": "Ti4Fe2O",
"formula_anonymous": "AB2C4",
"energy": -224.93329062,
"energy_per_atom": -8.033331807857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.13729062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9904657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.714000Z",
"spacegroup": 216
},
{
"id": "mp-1184148",
"created_at": "2022-09-04T14:39:27.918106Z",
"structure_string": "Er1 Be1 O3\n1.0\n3.553274 0.000000 0.000000\n0.000000 3.553274 0.000000\n0.000000 0.000000 3.553274\nEr Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Be",
"O"
],
"chemical_system": "Be-Er-O",
"density": 8.30104923039167,
"density_atomic": 0.11145098473224449,
"volume": 44.862770948253655,
"volume_molar": 5.4033984306804435,
"formula_full": "Er1 Be1 O3",
"formula_reduced": "ErBeO3",
"formula_anonymous": "ABC3",
"energy": -37.58934633,
"energy_per_atom": -7.517869266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.52834633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9712191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.899000Z",
"spacegroup": 221
}
]
}