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{
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"results": [
{
"id": "mp-775695",
"created_at": "2022-09-04T14:44:07.698183Z",
"structure_string": "Li4 Mn3 V2 Sb3 O16\n1.0\n-6.151795 0.000000 0.000000\n3.043148 5.453658 0.000000\n-0.006960 -0.493511 -9.804928\nLi Mn V Sb O\n4 3 2 3 16\ndirect\n0.658375 0.322738 0.885643 Li\n0.991519 0.976800 0.985339 Li\n0.999786 0.995086 0.502917 Li\n0.316712 0.638026 0.403789 Li\n0.829517 0.661344 0.213712 Mn\n0.168073 0.829514 0.710288 Mn\n0.664998 0.839371 0.709527 Mn\n0.681049 0.356051 0.499197 V\n0.346717 0.701817 0.973200 V\n0.337399 0.168195 0.216313 Sb\n0.831667 0.166619 0.214457 Sb\n0.171790 0.344520 0.716292 Sb\n0.342066 0.194020 0.597012 O\n0.519817 0.036905 0.336505 O\n0.652642 0.306424 0.102221 O\n0.010500 0.017941 0.317611 O\n0.023190 0.016576 0.803256 O\n0.855451 0.183800 0.598729 O\n0.501828 0.463294 0.341094 O\n0.956670 0.457712 0.341642 O\n0.155725 0.308893 0.106407 O\n0.854090 0.676911 0.588579 O\n0.030102 0.502124 0.846405 O\n0.466787 0.511626 0.850836 O\n0.313500 0.651716 0.606747 O\n0.178777 0.856941 0.098910 O\n0.454535 0.952945 0.845056 O\n0.686426 0.862096 0.096157 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 328.9532363033654,
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"formula_full": "Li4 Mn3 V2 Sb3 O16",
"formula_reduced": "Li4Mn3V2Sb3O16",
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"energy": -205.05543248,
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"updated_at": "2021-11-28T01:36:31.671000Z",
"spacegroup": 1
},
{
"id": "mp-753112",
"created_at": "2022-09-04T14:44:07.734923Z",
"structure_string": "Li2 Mn6 O12\n1.0\n2.517915 4.477368 0.000000\n-2.517915 4.477368 0.000000\n0.000000 3.540622 10.167300\nLi Mn O\n2 6 12\ndirect\n0.250420 0.401213 0.243531 Li\n0.401213 0.250420 0.743531 Li\n0.328441 0.178666 0.007279 Mn\n0.178666 0.328441 0.507279 Mn\n0.001116 0.842828 0.997324 Mn\n0.515095 0.669224 0.493118 Mn\n0.842828 0.001116 0.497324 Mn\n0.669224 0.515095 0.993118 Mn\n0.991155 0.478117 0.107480 O\n0.796183 0.292921 0.594957 O\n0.210589 0.053613 0.403559 O\n0.053613 0.210589 0.903559 O\n0.624590 0.147154 0.095452 O\n0.336646 0.540785 0.895379 O\n0.478117 0.991155 0.607480 O\n0.540785 0.336646 0.395379 O\n0.894778 0.697791 0.404157 O\n0.697791 0.894778 0.904157 O\n0.292921 0.796183 0.094957 O\n0.147154 0.624590 0.595452 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.878926696943976,
"density_atomic": 0.0872429828452375,
"volume": 229.2447982375671,
"volume_molar": 6.902722217422145,
"formula_full": "Li2 Mn6 O12",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -157.04952544,
"energy_per_atom": -7.852476272,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.766000Z",
"spacegroup": 9
},
{
"id": "mp-1104820",
"created_at": "2022-09-04T14:44:07.824508Z",
"structure_string": "Ho10 Ru4\n1.0\n0.000000 6.301741 0.000000\n0.001463 0.000000 7.268312\n7.771535 -3.150871 -0.982438\nHo Ru\n10 4\ndirect\n0.977778 0.915678 0.186541 Ho\n0.791237 0.584322 0.813459 Ho\n0.022222 0.084322 0.813459 Ho\n0.208763 0.415678 0.186541 Ho\n0.641016 0.814566 0.435214 Ho\n0.205802 0.685434 0.564786 Ho\n0.358984 0.185434 0.564786 Ho\n0.794198 0.314566 0.435214 Ho\n0.418767 0.750000 0.000000 Ho\n0.581233 0.250000 0.000000 Ho\n0.822471 0.576002 0.219963 Ru\n0.602508 0.923998 0.780037 Ru\n0.177529 0.423998 0.780037 Ru\n0.397492 0.076002 0.219963 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"Ru"
],
"chemical_system": "Ho-Ru",
"density": 9.579645343265685,
"density_atomic": 0.039329286386422156,
"volume": 355.9688284818025,
"volume_molar": 15.312102794926515,
"formula_full": "Ho10 Ru4",
"formula_reduced": "Ho5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.16083967,
"energy_per_atom": -6.297202833571428,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:36.391000Z",
"spacegroup": 15
},
{
"id": "mp-1070599",
"created_at": "2022-09-04T14:44:07.869075Z",
"structure_string": "Cs1 Yb1 Cl3\n1.0\n5.425725 0.000000 0.000000\n0.000000 5.425725 0.000000\n0.000000 0.000000 5.425725\nCs Yb Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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"Yb",
"Cl"
],
"chemical_system": "Cl-Cs-Yb",
"density": 4.286410771664112,
"density_atomic": 0.031303771899754806,
"volume": 159.72516078930295,
"volume_molar": 19.2377480237363,
"formula_full": "Cs1 Yb1 Cl3",
"formula_reduced": "CsYbCl3",
"formula_anonymous": "ABC3",
"energy": -21.48513479,
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"band_gap": 5.3324,
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"updated_at": "2021-11-28T01:36:26.114000Z",
"spacegroup": 221
},
{
"id": "mp-1097205",
"created_at": "2022-09-04T14:44:10.148224Z",
"structure_string": "Mg1 In1 Au2\n1.0\n-5.279615 5.739095 8.118629\n5.279615 -5.739095 8.118629\n5.279615 5.739095 -8.118629\nMg In Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n0.000000 0.244210 0.244210 Au\n0.000000 0.755790 0.755790 Au\n",
"nsites": 4,
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"elements": [
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"In",
"Au"
],
"chemical_system": "Au-In-Mg",
"density": 0.8995673641836298,
"density_atomic": 0.004065103771181498,
"volume": 983.9847209699703,
"volume_molar": 148.14236238426213,
"formula_full": "Mg1 In1 Au2",
"formula_reduced": "MgInAu2",
"formula_anonymous": "ABC2",
"energy": -8.33941345,
"energy_per_atom": -2.0848533625,
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"energy_uncorrected": -8.33941345,
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"updated_at": "2021-11-28T01:36:34.731000Z",
"spacegroup": 71
},
{
"id": "mp-759584",
"created_at": "2022-09-04T14:44:10.221895Z",
"structure_string": "Li8 Fe4 Si16 O40\n1.0\n7.755409 0.000000 0.000000\n0.000000 11.159247 0.000000\n0.000000 4.113726 10.427471\nLi Fe Si O\n8 4 16 40\ndirect\n0.750000 0.909913 0.388469 Li\n0.750000 0.972756 0.104824 Li\n0.750000 0.627790 0.877401 Li\n0.750000 0.625693 0.457478 Li\n0.250000 0.374307 0.542522 Li\n0.250000 0.372210 0.122599 Li\n0.250000 0.027244 0.895176 Li\n0.250000 0.090087 0.611531 Li\n0.988457 0.788531 0.277754 Fe\n0.511543 0.788531 0.277754 Fe\n0.488457 0.211469 0.722246 Fe\n0.011543 0.211469 0.722246 Fe\n0.950040 0.910818 0.740078 Si\n0.549960 0.910818 0.740078 Si\n0.046815 0.740803 0.588378 Si\n0.453185 0.740803 0.588378 Si\n0.448595 0.757533 0.007877 Si\n0.051405 0.757533 0.007877 Si\n0.446971 0.470192 0.776161 Si\n0.053029 0.470192 0.776161 Si\n0.946971 0.529808 0.223839 Si\n0.553029 0.529808 0.223839 Si\n0.948595 0.242467 0.992123 Si\n0.551405 0.242467 0.992123 Si\n0.953185 0.259197 0.411622 Si\n0.546815 0.259197 0.411622 Si\n0.450040 0.089182 0.259922 Si\n0.049960 0.089182 0.259922 Si\n0.750000 0.954705 0.697518 O\n0.940070 0.779298 0.874311 O\n0.559930 0.779298 0.874311 O\n0.250000 0.807455 0.961424 O\n0.463199 0.869100 0.627331 O\n0.036801 0.869100 0.627331 O\n0.936492 0.976196 0.242952 O\n0.563508 0.976196 0.242952 O\n0.250000 0.713933 0.563927 O\n0.930676 0.758694 0.464170 O\n0.569324 0.758694 0.464170 O\n0.968909 0.835054 0.089336 O\n0.531091 0.835054 0.089336 O\n0.526680 0.618391 0.715172 O\n0.973320 0.618391 0.715172 O\n0.250000 0.478065 0.827654 O\n0.942092 0.400344 0.911005 O\n0.557908 0.400344 0.911005 O\n0.959066 0.600465 0.325456 O\n0.540934 0.600465 0.325456 O\n0.459066 0.399535 0.674544 O\n0.040934 0.399535 0.674544 O\n0.442092 0.599656 0.088995 O\n0.057908 0.599656 0.088995 O\n0.750000 0.521935 0.172346 O\n0.473320 0.381609 0.284828 O\n0.026680 0.381609 0.284828 O\n0.031091 0.164946 0.910664 O\n0.468909 0.164946 0.910664 O\n0.430676 0.241306 0.535830 O\n0.069324 0.241306 0.535830 O\n0.750000 0.286067 0.436073 O\n0.436492 0.023804 0.757048 O\n0.063508 0.023804 0.757048 O\n0.963199 0.130900 0.372669 O\n0.536801 0.130900 0.372669 O\n0.750000 0.192545 0.038576 O\n0.440070 0.220702 0.125689 O\n0.059930 0.220702 0.125689 O\n0.250000 0.045295 0.302482 O\n",
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],
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"density": 2.5176572272154543,
"density_atomic": 0.07535122641746096,
"volume": 902.4405206527935,
"volume_molar": 7.992093886615898,
"formula_full": "Li8 Fe4 Si16 O40",
"formula_reduced": "Li2Fe(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -528.29031242,
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"updated_at": "2021-11-28T01:36:27.464000Z",
"spacegroup": 11
},
{
"id": "mp-1224206",
"created_at": "2022-09-04T14:44:10.223755Z",
"structure_string": "Ho4 Ge8 Ru1\n1.0\n0.000000 0.000000 4.006025\n4.160219 0.000000 0.000000\n0.000000 16.109114 0.000000\nHo Ge Ru\n4 8 1\ndirect\n0.250000 0.000000 0.098585 Ho\n0.250000 0.500000 0.609249 Ho\n0.750000 0.500000 0.399854 Ho\n0.750000 0.000000 0.894540 Ho\n0.250000 0.000000 0.462123 Ge\n0.250000 0.500000 0.945320 Ge\n0.750000 0.500000 0.052768 Ge\n0.750000 0.000000 0.562960 Ge\n0.250000 0.500000 0.230287 Ge\n0.250000 0.000000 0.749276 Ge\n0.750000 0.000000 0.229512 Ge\n0.750000 0.500000 0.753240 Ge\n0.250000 0.000000 0.312286 Ru\n",
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"volume": 268.47354863273324,
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"formula_full": "Ho4 Ge8 Ru1",
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"energy": -72.13961851,
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{
"id": "mp-1221760",
"created_at": "2022-09-04T14:44:10.230522Z",
"structure_string": "Mn4 As1 P3\n1.0\n3.245310 0.000000 0.000000\n0.000000 5.272331 0.000000\n0.000000 0.000202 5.909775\nMn As P\n4 1 3\ndirect\n0.500000 0.501599 0.308272 Mn\n0.500000 0.008962 0.204168 Mn\n0.000000 0.489363 0.684987 Mn\n0.000000 0.008892 0.800039 Mn\n0.500000 0.689724 0.925245 As\n0.500000 0.189300 0.571490 P\n0.000000 0.304156 0.078666 P\n0.000000 0.808005 0.427132 P\n",
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"volume": 101.11830991065862,
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"formula_full": "Mn4 As1 P3",
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{
"id": "mp-1183855",
"created_at": "2022-09-04T14:44:10.296994Z",
"structure_string": "Cs2 Tc2 O5\n1.0\n3.940107 0.000000 0.000000\n0.000000 3.940107 0.000000\n0.000000 0.000000 9.439488\nCs Tc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.500000 0.281506 Tc\n0.500000 0.500000 0.718494 Tc\n0.500000 0.000000 0.259703 O\n0.500000 0.000000 0.740297 O\n0.000000 0.500000 0.259703 O\n0.000000 0.500000 0.740297 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
"id": "mp-1247563",
"created_at": "2022-09-04T14:44:07.745316Z",
"structure_string": "Na12 Co4 N8\n1.0\n8.383064 -0.001102 0.001484\n-3.760998 6.994832 0.000000\n-9.244132 -4.970407 6.693174\nNa Co N\n12 4 8\ndirect\n0.000000 0.500000 0.359069 Na\n0.000000 0.000000 0.890931 Na\n0.000000 0.500000 0.140931 Na\n0.000000 0.000000 0.109069 Na\n0.601209 0.500000 0.550605 Na\n0.398791 0.500000 0.949395 Na\n0.601209 0.000000 0.300604 Na\n0.398791 0.000000 0.699395 Na\n0.398791 0.898791 0.949395 Na\n0.601209 0.101209 0.550605 Na\n0.398791 0.398791 0.699395 Na\n0.601209 0.601209 0.300604 Na\n0.000000 0.500000 0.584642 Co\n0.000000 0.000000 0.665358 Co\n0.000000 0.500000 0.915358 Co\n0.000000 0.000000 0.334642 Co\n0.405640 0.702820 0.758211 N\n0.594360 0.297180 0.352570 N\n0.405640 0.202820 0.897430 N\n0.594360 0.797180 0.491789 N\n0.000000 0.297180 0.944610 N\n0.000000 0.702820 0.944610 N\n0.000000 0.797180 0.305390 N\n0.000000 0.202820 0.305390 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"N"
],
"chemical_system": "Co-N-Na",
"density": 2.638038611810432,
"density_atomic": 0.06113541813280054,
"volume": 392.57112706526914,
"volume_molar": 9.850494106245401,
"formula_full": "Na12 Co4 N8",
"formula_reduced": "Na3CoN2",
"formula_anonymous": "AB2C3",
"energy": -111.06035198,
"energy_per_atom": -4.627514665833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.17235198,
"band_gap": 0.3481999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.209000Z",
"spacegroup": 141
},
{
"id": "mp-1236371",
"created_at": "2022-09-04T14:44:07.750348Z",
"structure_string": "Rb3 Li1 Er1 V2 O8\n1.0\n-2.980008 -5.161524 0.000000\n-2.980008 5.161524 0.000000\n0.000000 0.000000 -8.785511\nRb Li Er V O\n3 1 1 2 8\ndirect\n0.666667 0.333333 0.283956 Rb\n0.333333 0.666667 0.714598 Rb\n0.000000 0.000000 0.069915 Rb\n0.000000 0.000000 0.765359 Li\n0.000000 0.000000 0.485314 Er\n0.666667 0.333333 0.732010 V\n0.333333 0.666667 0.260325 V\n0.666667 0.333333 0.929186 O\n0.333333 0.666667 0.068098 O\n0.836851 0.673704 0.656724 O\n0.171540 0.343079 0.326466 O\n0.836851 0.163149 0.656724 O\n0.171540 0.828460 0.326466 O\n0.326296 0.163149 0.656724 O\n0.656922 0.828460 0.326466 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
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"Li",
"Er",
"V",
"O"
],
"chemical_system": "Er-Li-O-Rb-V",
"density": 4.058050219747655,
"density_atomic": 0.055500750459016465,
"volume": 270.2666157834475,
"volume_molar": 10.85055735317839,
"formula_full": "Rb3 Li1 Er1 V2 O8",
"formula_reduced": "Rb3LiErV2O8",
"formula_anonymous": "ABC2D3E8",
"energy": -104.85629222,
"energy_per_atom": -6.990419481333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.96029222,
"band_gap": 0.7084999999999999,
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"is_magnetic": true,
"total_magnetization": 0.9966983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.891000Z",
"spacegroup": 156
}
]
}