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{
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"results": [
{
"id": "mp-1233723",
"created_at": "2022-09-04T14:39:12.373006Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.246031 -5.249749 5.077883\n-5.243485 5.072762 -5.252496\n5.068919 -5.246549 -5.251855\nMg Al Bi O\n1 1 12 20\ndirect\n0.829040 0.830562 0.829124 Mg\n0.075179 0.075773 0.075479 Al\n0.790691 0.623907 0.451793 Bi\n0.194574 0.706603 0.864201 Bi\n0.834210 0.313992 0.121852 Bi\n0.625583 0.452302 0.790657 Bi\n0.152557 0.309632 0.499027 Bi\n0.706421 0.863827 0.194444 Bi\n0.314891 0.122839 0.834985 Bi\n0.309106 0.499094 0.152567 Bi\n0.451071 0.791969 0.624337 Bi\n0.121301 0.834551 0.313082 Bi\n0.498900 0.151271 0.309055 Bi\n0.864796 0.194382 0.707038 Bi\n0.257960 0.258414 0.258549 O\n0.849401 0.040861 0.028015 O\n0.027351 0.849850 0.039917 O\n0.040361 0.029361 0.849989 O\n0.627192 0.733473 0.353083 O\n0.359220 0.738756 0.112408 O\n0.615888 0.225166 0.869474 O\n0.733385 0.351725 0.626341 O\n0.361191 0.247787 0.610024 O\n0.738220 0.111797 0.358467 O\n0.226445 0.870442 0.616396 O\n0.246286 0.609469 0.360873 O\n0.352984 0.628060 0.733925 O\n0.869147 0.616330 0.225313 O\n0.609163 0.360376 0.246733 O\n0.112418 0.359597 0.738629 O\n0.628289 0.627116 0.627591 O\n0.390223 0.994373 0.999547 O\n0.999328 0.390670 0.994122 O\n0.994372 0.999960 0.390104 O\n",
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"updated_at": "2021-11-28T01:34:26.019000Z",
"spacegroup": 146
},
{
"id": "mp-1229114",
"created_at": "2022-09-04T14:39:12.380590Z",
"structure_string": "Al1 V12 Sn3\n1.0\n4.933526 0.000000 0.000000\n0.000000 4.942853 0.000000\n0.000000 0.000000 9.803226\nAl V Sn\n1 12 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.615551 V\n0.500000 0.000000 0.125544 V\n0.744443 0.500000 0.258742 V\n0.744443 0.500000 0.741258 V\n0.000000 0.730147 0.500000 V\n0.000000 0.750468 0.000000 V\n0.500000 0.000000 0.384449 V\n0.500000 0.000000 0.874456 V\n0.255557 0.500000 0.258742 V\n0.255557 0.500000 0.741258 V\n0.000000 0.269853 0.500000 V\n0.000000 0.249532 0.000000 V\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.250739 Sn\n0.000000 0.000000 0.749261 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"V",
"Sn"
],
"chemical_system": "Al-Sn-V",
"density": 6.907330683969353,
"density_atomic": 0.06692923356735875,
"volume": 239.05846738700993,
"volume_molar": 8.99777337796527,
"formula_full": "Al1 V12 Sn3",
"formula_reduced": "Al(V4Sn)3",
"formula_anonymous": "AB3C12",
"energy": -126.06744672,
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"updated_at": "2021-11-28T01:34:33.787000Z",
"spacegroup": 47
},
{
"id": "mp-1183305",
"created_at": "2022-09-04T14:39:12.395694Z",
"structure_string": "Ba1 Sr1 Hg2\n1.0\n0.000000 4.127551 4.127551\n4.127551 0.000000 4.127551\n4.127551 4.127551 0.000000\nBa Sr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.392718839983788,
"density_atomic": 0.02844151008908509,
"volume": 140.63950850257658,
"volume_molar": 21.173772915493323,
"formula_full": "Ba1 Sr1 Hg2",
"formula_reduced": "BaSrHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:31.193000Z",
"spacegroup": 225
},
{
"id": "mp-550553",
"created_at": "2022-09-04T14:39:19.689735Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n4.246513 0.000000 0.000000\n0.000000 6.291251 0.000000\n0.000000 1.087884 7.583039\nCd Bi Cl O\n2 2 2 4\ndirect\n0.750000 0.846888 0.896192 Cd\n0.250000 0.153112 0.103808 Cd\n0.250000 0.185777 0.601939 Bi\n0.750000 0.814223 0.398061 Bi\n0.250000 0.522408 0.202576 Cl\n0.750000 0.477592 0.797424 Cl\n0.250000 0.990014 0.855658 O\n0.750000 0.009986 0.144342 O\n0.750000 0.046068 0.593748 O\n0.250000 0.953932 0.406252 O\n",
"nsites": 10,
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"elements": [
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"Cl",
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],
"chemical_system": "Bi-Cd-Cl-O",
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"density_atomic": 0.04936137400176545,
"volume": 202.587553572604,
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"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
"energy": -49.16808127,
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"updated_at": "2021-11-28T01:34:32.235000Z",
"spacegroup": 11
},
{
"id": "mp-1028161",
"created_at": "2022-09-04T14:39:19.711426Z",
"structure_string": "Mg14 Mn1 Ni1\n1.0\n6.186132 -0.000000 -0.000000\n-3.093066 5.357347 0.000000\n0.000000 0.000000 9.708172\nMg Mn Ni\n14 1 1\ndirect\n0.168891 0.834445 0.125000 Mg\n0.165868 0.832933 0.625000 Mg\n0.665555 0.331109 0.125000 Mg\n0.667067 0.334132 0.625000 Mg\n0.665555 0.834445 0.125000 Mg\n0.667067 0.832933 0.625000 Mg\n0.323166 0.176834 0.375046 Mg\n0.323166 0.176834 0.874954 Mg\n0.323166 0.646332 0.375046 Mg\n0.323166 0.646332 0.874954 Mg\n0.853668 0.176834 0.375046 Mg\n0.853668 0.176834 0.874954 Mg\n0.833333 0.666667 0.373261 Mg\n0.833333 0.666667 0.876739 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Ni\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-Ni",
"density": 2.342632914780356,
"density_atomic": 0.04972943910039042,
"volume": 321.7410107461756,
"volume_molar": 12.10981034361339,
"formula_full": "Mg14 Mn1 Ni1",
"formula_reduced": "Mg14MnNi",
"formula_anonymous": "ABC14",
"energy": -34.93415334,
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"updated_at": "2021-11-28T01:34:41.282000Z",
"spacegroup": 187
},
{
"id": "mp-1103964",
"created_at": "2022-09-04T14:39:12.427373Z",
"structure_string": "Er10 Ir4\n1.0\n0.000000 6.463562 0.000000\n-0.001276 0.000000 7.161720\n7.709720 -3.231781 -0.924945\nEr Ir\n10 4\ndirect\n0.969771 0.918478 0.181581 Er\n0.788190 0.581522 0.818419 Er\n0.030229 0.081522 0.818419 Er\n0.211810 0.418478 0.181581 Er\n0.654003 0.818803 0.442726 Er\n0.211277 0.681197 0.557274 Er\n0.345997 0.181197 0.557274 Er\n0.788723 0.318803 0.442726 Er\n0.427239 0.750000 0.000000 Er\n0.572761 0.250000 0.000000 Er\n0.827474 0.573376 0.218726 Ir\n0.608748 0.926624 0.781274 Ir\n0.172526 0.426624 0.781274 Ir\n0.391252 0.073376 0.218726 Ir\n",
"nsites": 14,
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"elements": [
"Er",
"Ir"
],
"chemical_system": "Er-Ir",
"density": 11.360037788955859,
"density_atomic": 0.03922920045264518,
"volume": 356.8770160610295,
"volume_molar": 15.35116874805929,
"formula_full": "Er10 Ir4",
"formula_reduced": "Er5Ir2",
"formula_anonymous": "A2B5",
"energy": -90.79863552,
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"updated_at": "2021-11-28T01:34:37.888000Z",
"spacegroup": 15
},
{
"id": "mp-1018132",
"created_at": "2022-09-04T14:39:12.430975Z",
"structure_string": "Al1 Bi1\n1.0\n0.000000 3.224508 3.224508\n3.224508 0.000000 3.224508\n3.224508 3.224508 0.000000\nAl Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Al-Bi",
"density": 5.843468147794531,
"density_atomic": 0.029827003400247645,
"volume": 67.05333328870022,
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"formula_full": "Al1 Bi1",
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"energy": -7.45372358,
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"updated_at": "2021-11-28T01:34:32.009000Z",
"spacegroup": 216
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{
"id": "mp-20205",
"created_at": "2022-09-04T14:39:12.432539Z",
"structure_string": "Yb8 Cu8 O20\n1.0\n3.493348 0.000000 0.000000\n0.000000 10.482153 0.000000\n0.000000 0.000000 12.570776\nYb Cu O\n8 8 20\ndirect\n0.318338 0.546455 0.832458 Yb\n0.681662 0.453545 0.332458 Yb\n0.181662 0.046455 0.832458 Yb\n0.818338 0.953545 0.332458 Yb\n0.323080 0.703921 0.500100 Yb\n0.676920 0.296079 0.000100 Yb\n0.176920 0.203921 0.500100 Yb\n0.823080 0.796079 0.000100 Yb\n0.860652 0.761789 0.713636 Cu\n0.139348 0.238211 0.213636 Cu\n0.639348 0.261789 0.713636 Cu\n0.360652 0.738211 0.213636 Cu\n0.856715 0.488295 0.615738 Cu\n0.143285 0.511705 0.115738 Cu\n0.643285 0.988295 0.615738 Cu\n0.356715 0.011705 0.115738 Cu\n0.323437 0.938915 0.983202 O\n0.676563 0.061085 0.483202 O\n0.176563 0.438915 0.983202 O\n0.823437 0.561085 0.483202 O\n0.666896 0.919260 0.753441 O\n0.333104 0.080740 0.253441 O\n0.833104 0.419260 0.753441 O\n0.166896 0.580740 0.253441 O\n0.140591 0.624120 0.665696 O\n0.859409 0.375880 0.165696 O\n0.359409 0.124120 0.665696 O\n0.640591 0.875880 0.165696 O\n0.841156 0.831423 0.575430 O\n0.158844 0.168577 0.075430 O\n0.658844 0.331423 0.575430 O\n0.341156 0.668577 0.075430 O\n0.320928 0.810764 0.345699 O\n0.679072 0.189236 0.845699 O\n0.179072 0.310764 0.345699 O\n0.820928 0.689236 0.845699 O\n",
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"formula_full": "Yb8 Cu8 O20",
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"energy": -224.55624063,
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{
"id": "mp-1185285",
"created_at": "2022-09-04T14:39:17.610656Z",
"structure_string": "Li1 Ac1 Hg2\n1.0\n0.000000 3.805398 3.805398\n3.805398 0.000000 3.805398\n3.805398 3.805398 0.000000\nLi Ac Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Ac",
"Hg"
],
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"density": 9.569193084911445,
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"volume": 110.2123473901894,
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"formula_full": "Li1 Ac1 Hg2",
"formula_reduced": "LiAcHg2",
"formula_anonymous": "ABC2",
"energy": -8.29800201,
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"updated_at": "2021-11-28T01:34:27.452000Z",
"spacegroup": 225
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{
"id": "mp-1187947",
"created_at": "2022-09-04T14:39:17.630634Z",
"structure_string": "Yb3 Al1\n1.0\n0.000000 3.911690 3.911690\n3.911690 0.000000 3.911690\n3.911690 3.911690 0.000000\nYb Al\n3 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Al\n",
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"formula_full": "Yb3 Al1",
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{
"id": "mp-1222458",
"created_at": "2022-09-04T14:39:12.376503Z",
"structure_string": "Li2 B24 P2 C2\n1.0\n-2.886409 4.070458 5.088052\n2.886409 -4.070458 5.088052\n2.886409 4.070458 -5.088052\nLi B P C\n2 24 2 2\ndirect\n0.065445 0.748252 0.817194 Li\n0.931058 0.248252 0.182806 Li\n0.866103 0.832362 0.533741 B\n0.298621 0.332362 0.466259 B\n0.143182 0.166314 0.476867 B\n0.689447 0.666314 0.523133 B\n0.269591 0.089711 0.679880 B\n0.409831 0.589711 0.320120 B\n0.752226 0.911540 0.340686 B\n0.570853 0.411540 0.659314 B\n0.105204 0.780117 0.508448 B\n0.271669 0.596756 0.491552 B\n0.271669 0.280117 0.174914 B\n0.105204 0.096756 0.825086 B\n0.901301 0.222832 0.502847 B\n0.719985 0.398454 0.497153 B\n0.719985 0.722832 0.821531 B\n0.901301 0.898454 0.178469 B\n0.134023 0.824774 0.295522 B\n0.529252 0.838501 0.704478 B\n0.529252 0.324774 0.190751 B\n0.134023 0.338501 0.809249 B\n0.882624 0.162337 0.704922 B\n0.457415 0.177702 0.295078 B\n0.457415 0.662337 0.779713 B\n0.882624 0.677702 0.220287 B\n0.458507 0.828337 0.130170 P\n0.698167 0.328337 0.869830 P\n0.517525 0.144941 0.872584 C\n0.272357 0.644941 0.127416 C\n",
"nsites": 30,
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"elements": [
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"P",
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"volume": 239.11822622488728,
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"spacegroup": 46
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{
"id": "mp-975933",
"created_at": "2022-09-04T14:39:24.938222Z",
"structure_string": "Nd1 Ho1 In2\n1.0\n0.000000 3.816183 3.816183\n3.816183 0.000000 3.816183\n3.816183 3.816183 0.000000\nNd Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Ho",
"In"
],
"chemical_system": "Ho-In-Nd",
"density": 8.049442778029876,
"density_atomic": 0.03598673269604541,
"volume": 111.15207467666441,
"volume_molar": 16.734335986722616,
"formula_full": "Nd1 Ho1 In2",
"formula_reduced": "NdHoIn2",
"formula_anonymous": "ABC2",
"energy": -16.71242412,
"energy_per_atom": -4.17810603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.71242412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 225
}
]
}