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{
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"results": [
{
"id": "mp-1273508",
"created_at": "2022-09-04T14:44:08.460658Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n-0.038929 -3.501009 4.951612\n6.066721 -0.001357 -0.048029\n-0.041367 6.956164 4.919394\nLi V Sn O\n4 6 2 16\ndirect\n0.005897 0.236232 0.129451 Li\n0.507128 0.736962 0.629673 Li\n0.996599 0.001773 0.495875 Li\n0.496396 0.501574 0.995936 Li\n0.503093 0.024716 0.990965 V\n0.739233 0.252949 0.752094 V\n0.759739 0.753225 0.254466 V\n0.003717 0.525259 0.491197 V\n0.238877 0.752344 0.251976 V\n0.260233 0.253607 0.754226 V\n0.998609 0.766320 0.879383 Sn\n0.499358 0.265927 0.379596 Sn\n0.996622 0.510539 0.263813 O\n0.496910 0.011041 0.763350 O\n0.000489 0.494281 0.739917 O\n0.500456 0.994043 0.239907 O\n0.229588 0.722649 0.490133 O\n0.729764 0.221952 0.989891 O\n0.768519 0.723299 0.486488 O\n0.268338 0.222333 0.986479 O\n0.003849 0.964134 0.252183 O\n0.504136 0.464866 0.752471 O\n0.996382 0.030294 0.743095 O\n0.496155 0.529818 0.243225 O\n0.227448 0.260095 0.511691 O\n0.726762 0.759743 0.011535 O\n0.773148 0.260315 0.510668 O\n0.272556 0.759712 0.010318 O\n",
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"volume": 313.4297052318345,
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"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -215.7257526,
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"updated_at": "2021-11-28T01:36:25.286000Z",
"spacegroup": 8
},
{
"id": "mp-752618",
"created_at": "2022-09-04T14:44:08.463437Z",
"structure_string": "Li2 Ti4 V2 O12\n1.0\n-0.000306 1.567504 -2.561646\n-5.875215 1.332980 2.575674\n6.944733 8.373137 5.125635\nLi Ti V O\n2 4 2 12\ndirect\n0.333372 0.666837 0.083352 Li\n0.333377 0.666849 0.583382 Li\n0.015374 0.030847 0.483894 Ti\n0.015350 0.030798 0.983895 Ti\n0.651226 0.302516 0.182754 Ti\n0.651237 0.302536 0.682759 Ti\n0.333318 0.666798 0.833415 V\n0.333221 0.666811 0.333497 V\n0.814497 0.628944 0.215429 O\n0.814537 0.628972 0.715404 O\n0.852359 0.704371 0.451249 O\n0.852371 0.704328 0.951228 O\n0.161268 0.322575 0.064005 O\n0.161292 0.322625 0.564027 O\n0.505305 0.010502 0.102562 O\n0.505321 0.010538 0.602582 O\n0.164812 0.329447 0.282944 O\n0.164854 0.329518 0.782949 O\n0.501808 0.003808 0.383686 O\n0.501771 0.003717 0.883656 O\n",
"nsites": 20,
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"elements": [
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"V",
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.6847271884410393,
"density_atomic": 0.08889743197831262,
"volume": 224.9783773830406,
"volume_molar": 6.774257282785355,
"formula_full": "Li2 Ti4 V2 O12",
"formula_reduced": "LiTi2VO6",
"formula_anonymous": "ABC2D6",
"energy": -173.85005206,
"energy_per_atom": -8.692502603,
"energy_above_hull": null,
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"energy_uncorrected": -162.20605206,
"band_gap": 1.2985000000000009,
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"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.601000Z",
"spacegroup": 12
},
{
"id": "mp-542403",
"created_at": "2022-09-04T14:44:08.473168Z",
"structure_string": "Ho2 Co2 Sn4\n1.0\n2.075047 -10.922520 0.000000\n2.075047 10.922520 0.000000\n0.000000 0.000000 4.474174\nHo Co Sn\n2 2 4\ndirect\n0.842368 0.157632 0.750000 Ho\n0.157632 0.842368 0.250000 Ho\n0.250249 0.749751 0.750000 Co\n0.749751 0.250249 0.250000 Co\n0.457462 0.542538 0.750000 Sn\n0.542538 0.457462 0.250000 Sn\n0.683637 0.316363 0.750000 Sn\n0.316363 0.683637 0.250000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Sn"
],
"chemical_system": "Co-Ho-Sn",
"density": 7.553589433144856,
"density_atomic": 0.03944539732824997,
"volume": 202.81200195366185,
"volume_molar": 15.267030294779333,
"formula_full": "Ho2 Co2 Sn4",
"formula_reduced": "HoCoSn2",
"formula_anonymous": "ABC2",
"energy": -41.36509037,
"energy_per_atom": -5.17063629625,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.954000Z",
"spacegroup": 63
},
{
"id": "mp-1044049",
"created_at": "2022-09-04T14:44:08.473520Z",
"structure_string": "Ca4 Bi12 O28\n1.0\n5.746955 0.000000 0.000000\n0.000000 11.191360 0.000000\n0.000000 0.000000 11.228768\nCa Bi O\n4 12 28\ndirect\n0.682637 0.750000 0.144085 Ca\n0.182637 0.250000 0.355915 Ca\n0.317363 0.250000 0.855915 Ca\n0.817363 0.750000 0.644085 Ca\n0.357703 0.991271 0.633432 Bi\n0.857703 0.008729 0.866568 Bi\n0.642297 0.491271 0.366568 Bi\n0.142297 0.508729 0.133432 Bi\n0.321284 0.750000 0.852271 Bi\n0.821284 0.250000 0.647729 Bi\n0.678716 0.250000 0.147729 Bi\n0.178716 0.750000 0.352271 Bi\n0.857703 0.491271 0.866568 Bi\n0.357703 0.508729 0.633432 Bi\n0.142297 0.991271 0.133432 Bi\n0.642297 0.008729 0.366568 Bi\n0.927717 0.127240 0.223545 O\n0.427717 0.872760 0.276455 O\n0.072283 0.627240 0.776455 O\n0.572283 0.372760 0.723545 O\n0.072283 0.872760 0.776455 O\n0.572283 0.127240 0.723545 O\n0.927717 0.372760 0.223545 O\n0.427717 0.627240 0.276455 O\n0.435599 0.125082 0.217093 O\n0.935599 0.874918 0.282907 O\n0.564401 0.625082 0.782907 O\n0.064401 0.374918 0.717093 O\n0.564401 0.874918 0.782907 O\n0.064401 0.125082 0.717093 O\n0.435599 0.374918 0.217093 O\n0.935599 0.625082 0.282907 O\n0.172622 0.750000 0.533992 O\n0.672622 0.250000 0.966008 O\n0.827378 0.250000 0.466008 O\n0.327378 0.750000 0.033992 O\n0.160185 0.414952 0.961954 O\n0.660185 0.585048 0.538046 O\n0.839815 0.914952 0.038046 O\n0.339815 0.085048 0.461954 O\n0.839815 0.585048 0.038046 O\n0.339815 0.414952 0.461954 O\n0.160185 0.085048 0.961954 O\n0.660185 0.914952 0.538046 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 7.164768084257464,
"density_atomic": 0.06092561263155552,
"volume": 722.1921635172996,
"volume_molar": 9.884415601068442,
"formula_full": "Ca4 Bi12 O28",
"formula_reduced": "CaBi3O7",
"formula_anonymous": "AB3C7",
"energy": -270.93119818,
"energy_per_atom": -6.157527231363637,
"energy_above_hull": null,
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"energy_uncorrected": -251.69519818,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.536000Z",
"spacegroup": 62
},
{
"id": "mp-2559",
"created_at": "2022-09-04T14:44:08.477220Z",
"structure_string": "Se1 S1\n1.0\n0.000000 2.709731 2.709731\n2.709731 0.000000 2.709731\n2.709731 2.709731 0.000000\nSe S\n1 1\ndirect\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 S\n",
"nsites": 2,
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"elements": [
"Se",
"S"
],
"chemical_system": "S-Se",
"density": 4.632989802013678,
"density_atomic": 0.05025988153481239,
"volume": 39.79316979915093,
"volume_molar": 11.982003490853392,
"formula_full": "Se1 S1",
"formula_reduced": "SeS",
"formula_anonymous": "AB",
"energy": -7.33571487,
"energy_per_atom": -3.667857435,
"energy_above_hull": null,
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"energy_uncorrected": -6.83271487,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.804000Z",
"spacegroup": 225
},
{
"id": "mp-889",
"created_at": "2022-09-04T14:44:23.648660Z",
"structure_string": "Cr3 B4\n1.0\n-1.459300 1.471422 6.521921\n1.459300 -1.471422 6.521921\n1.459300 1.471422 -6.521921\nCr B\n3 4\ndirect\n0.185991 0.685991 0.500000 Cr\n0.814009 0.314009 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.933622 0.933622 0.000000 B\n0.066378 0.066378 0.000000 B\n0.360179 0.860179 0.500000 B\n0.639821 0.139821 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"B"
],
"chemical_system": "B-Cr",
"density": 5.905973490618464,
"density_atomic": 0.12496278258262739,
"volume": 56.01667836878943,
"volume_molar": 4.81914745777853,
"formula_full": "Cr3 B4",
"formula_reduced": "Cr3B4",
"formula_anonymous": "A3B4",
"energy": -58.89860596,
"energy_per_atom": -8.414086565714285,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.334000Z",
"spacegroup": 71
},
{
"id": "mp-1181359",
"created_at": "2022-09-04T14:44:08.446736Z",
"structure_string": "Mg2 Cd4 Cl12 O24\n1.0\n0.000000 8.940746 15.049023\n3.893517 0.000000 15.049023\n3.893517 8.940746 0.000000\nMg Cd Cl O\n2 4 12 24\ndirect\n0.228388 0.271612 0.271612 Mg\n0.978388 0.021612 0.021612 Mg\n0.426073 0.097908 0.478279 Cd\n0.997741 0.478279 0.097908 Cd\n0.152092 0.823927 0.252259 Cd\n0.771721 0.252259 0.823927 Cd\n0.109550 0.325087 0.802038 Cl\n0.763325 0.802038 0.325087 Cl\n0.924913 0.140450 0.486675 Cl\n0.447962 0.486675 0.140450 Cl\n0.456584 0.917147 0.317590 Cl\n0.308678 0.317590 0.917147 Cl\n0.332853 0.793416 0.941322 Cl\n0.932410 0.941322 0.793416 Cl\n0.326056 0.329249 0.403446 Cl\n0.941249 0.403446 0.329249 Cl\n0.920751 0.923944 0.308751 Cl\n0.846554 0.308751 0.923944 Cl\n0.487814 0.862616 0.682981 O\n0.966589 0.682981 0.862616 O\n0.387384 0.762186 0.283411 O\n0.567019 0.283411 0.762186 O\n0.174960 0.422470 0.403711 O\n0.998860 0.403711 0.422470 O\n0.827530 0.075040 0.251140 O\n0.846289 0.251140 0.075040 O\n0.439936 0.036590 0.256296 O\n0.267179 0.256296 0.036590 O\n0.213410 0.810064 0.982821 O\n0.993704 0.982821 0.810064 O\n0.755493 0.650161 0.835440 O\n0.758907 0.835440 0.650161 O\n0.599839 0.494507 0.491093 O\n0.414560 0.491093 0.494507 O\n0.360418 0.974266 0.860273 O\n0.805043 0.860273 0.974266 O\n0.275734 0.889582 0.444957 O\n0.389727 0.444957 0.889582 O\n0.614047 0.729906 0.921074 O\n0.734973 0.921074 0.729906 O\n0.520094 0.635953 0.515027 O\n0.328926 0.515027 0.635953 O\n",
"nsites": 42,
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"elements": [
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"Cd",
"Cl",
"O"
],
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"density_atomic": 0.04008622469143687,
"volume": 1047.741470375282,
"volume_molar": 15.022968130212663,
"formula_full": "Mg2 Cd4 Cl12 O24",
"formula_reduced": "MgCd2(ClO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -167.27384192,
"energy_per_atom": -3.9827105219047616,
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"updated_at": "2021-11-28T01:36:34.643000Z",
"spacegroup": 43
},
{
"id": "mp-1093791",
"created_at": "2022-09-04T14:44:08.447412Z",
"structure_string": "Mn2 Al1 Tc1\n1.0\n-4.892877 5.150512 7.397489\n4.892877 -5.150512 7.397489\n4.892877 5.150512 -7.397489\nMn Al Tc\n2 1 1\ndirect\n0.000000 0.258940 0.258940 Mn\n0.000000 0.741060 0.741060 Mn\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Al",
"Tc"
],
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"density": 0.5229916412826383,
"density_atomic": 0.005364150698396151,
"volume": 745.6912053563253,
"volume_molar": 112.26643505374643,
"formula_full": "Mn2 Al1 Tc1",
"formula_reduced": "Mn2AlTc",
"formula_anonymous": "ABC2",
"energy": -20.53916452,
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"updated_at": "2021-11-28T01:36:33.489000Z",
"spacegroup": 71
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{
"id": "mp-1232081",
"created_at": "2022-09-04T14:44:08.465395Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n3.967653 0.000000 0.000000\n0.000000 13.034087 0.000000\n0.000000 0.000000 13.873826\nTm Mg Se\n8 4 16\ndirect\n0.250000 0.113763 0.075730 Tm\n0.750000 0.886237 0.924270 Tm\n0.750000 0.386237 0.575730 Tm\n0.250000 0.613763 0.424270 Tm\n0.250000 0.144188 0.702071 Tm\n0.750000 0.855812 0.297929 Tm\n0.750000 0.355812 0.202071 Tm\n0.250000 0.644188 0.797929 Tm\n0.750000 0.115883 0.442351 Mg\n0.250000 0.884117 0.557649 Mg\n0.250000 0.384117 0.942351 Mg\n0.750000 0.615883 0.057649 Mg\n0.750000 0.015208 0.614149 Se\n0.250000 0.984792 0.385851 Se\n0.250000 0.484792 0.114149 Se\n0.750000 0.515208 0.885851 Se\n0.250000 0.030959 0.880783 Se\n0.750000 0.969041 0.119217 Se\n0.750000 0.469041 0.380783 Se\n0.250000 0.530959 0.619217 Se\n0.250000 0.219348 0.252003 Se\n0.750000 0.780652 0.747997 Se\n0.750000 0.280652 0.752003 Se\n0.250000 0.719348 0.247997 Se\n0.750000 0.256717 0.015219 Se\n0.250000 0.743283 0.984781 Se\n0.250000 0.243283 0.515219 Se\n0.750000 0.756717 0.484781 Se\n",
"nsites": 28,
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],
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"density": 6.27677898712379,
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"volume": 717.4812265327063,
"volume_molar": 15.431331924419299,
"formula_full": "Tm8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:34.013000Z",
"spacegroup": 62
},
{
"id": "mp-771123",
"created_at": "2022-09-04T14:44:08.489307Z",
"structure_string": "Sc6 Fe6 O18\n1.0\n2.923590 -5.063806 0.000000\n2.923590 5.063806 0.000000\n0.000000 0.000000 11.581486\nSc Fe O\n6 6 18\ndirect\n0.333333 0.666667 0.234888 Sc\n0.000000 0.000000 0.276909 Sc\n0.000000 0.000000 0.776909 Sc\n0.333333 0.666667 0.734888 Sc\n0.666667 0.333333 0.734888 Sc\n0.666667 0.333333 0.234888 Sc\n0.000000 0.666120 0.502719 Fe\n0.000000 0.333880 0.002719 Fe\n0.333880 0.333880 0.502719 Fe\n0.666120 0.666120 0.002719 Fe\n0.333880 0.000000 0.002719 Fe\n0.666120 0.000000 0.502719 Fe\n0.000000 0.698671 0.673070 O\n0.000000 0.632500 0.336107 O\n0.000000 0.367500 0.836107 O\n0.000000 0.301329 0.173070 O\n0.333333 0.666667 0.030294 O\n0.000000 0.000000 0.471852 O\n0.000000 0.000000 0.971852 O\n0.333333 0.666667 0.530294 O\n0.301329 0.301329 0.673070 O\n0.367500 0.367500 0.336107 O\n0.301329 0.000000 0.173070 O\n0.632500 0.632500 0.836107 O\n0.698671 0.698671 0.173070 O\n0.367500 0.000000 0.836107 O\n0.666667 0.333333 0.530294 O\n0.666667 0.333333 0.030294 O\n0.632500 0.000000 0.336107 O\n0.698671 0.000000 0.673070 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.323275167408495,
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"volume": 342.91604718674466,
"volume_molar": 6.883629016737928,
"formula_full": "Sc6 Fe6 O18",
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{
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],
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{
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}