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{
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"results": [
{
"id": "mp-760048",
"created_at": "2022-09-04T14:40:57.132296Z",
"structure_string": "Li8 Co4 O4 F8\n1.0\n0.000178 -2.091526 -2.091170\n12.579023 2.062801 -2.062911\n0.017552 -4.177526 4.176748\nLi Co O F\n8 4 4 8\ndirect\n0.000018 0.994233 0.996946 Li\n0.999983 0.994231 0.496972 Li\n0.500003 0.505764 0.503025 Li\n0.500012 0.505764 0.003054 Li\n0.000001 0.670363 0.835205 Li\n0.000003 0.670354 0.335205 Li\n0.500003 0.829641 0.664794 Li\n0.500000 0.829633 0.164795 Li\n0.499843 0.166265 0.332348 Co\n0.999995 0.333738 0.667656 Co\n0.500074 0.166325 0.832297 Co\n0.000047 0.333681 0.167716 Co\n0.000283 0.161163 0.580527 O\n0.999618 0.161109 0.080496 O\n0.500210 0.338842 0.419471 O\n0.499784 0.338886 0.919502 O\n0.500120 0.989465 0.744040 F\n0.499925 0.989424 0.244046 F\n0.999995 0.510574 0.755950 F\n0.000069 0.510536 0.255948 F\n0.500006 0.669139 0.584643 F\n0.500005 0.669138 0.084661 F\n0.000003 0.830864 0.415362 F\n0.000001 0.830866 0.915343 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.8298900182383693,
"density_atomic": 0.1091264817129648,
"volume": 219.9282852637654,
"volume_molar": 5.518496212349288,
"formula_full": "Li8 Co4 O4 F8",
"formula_reduced": "Li2CoOF2",
"formula_anonymous": "ABC2D2",
"energy": -138.7120246,
"energy_per_atom": -5.779667691666667,
"energy_above_hull": null,
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"energy_uncorrected": -125.7160246,
"band_gap": 0.1825000000000001,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.979000Z",
"spacegroup": 129
},
{
"id": "mp-1096",
"created_at": "2022-09-04T14:41:01.368546Z",
"structure_string": "Ce1 S1\n1.0\n0.000000 2.841290 2.841290\n2.841290 0.000000 2.841290\n2.841290 2.841290 0.000000\nCe S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"S"
],
"chemical_system": "Ce-S",
"density": 6.232433296978239,
"density_atomic": 0.04359666932435553,
"volume": 45.875064104557374,
"volume_molar": 13.813304670583392,
"formula_full": "Ce1 S1",
"formula_reduced": "CeS",
"formula_anonymous": "AB",
"energy": -14.66408828,
"energy_per_atom": -7.33204414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -14.16108828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1440823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.266000Z",
"spacegroup": 225
},
{
"id": "mp-556850",
"created_at": "2022-09-04T14:40:54.359247Z",
"structure_string": "Ba2 Mn2 F8\n1.0\n2.140532 -7.725842 0.000000\n2.140532 7.725842 0.000000\n0.000000 0.000000 6.098061\nBa Mn F\n2 2 8\ndirect\n0.157654 0.842346 0.053523 Ba\n0.842346 0.157654 0.553523 Ba\n0.583551 0.416449 0.502676 Mn\n0.416449 0.583551 0.002676 Mn\n0.081343 0.918657 0.475997 F\n0.918657 0.081343 0.975997 F\n0.537647 0.462353 0.158838 F\n0.462353 0.537647 0.658838 F\n0.298973 0.701027 0.808341 F\n0.701027 0.298973 0.308341 F\n0.335497 0.664503 0.281024 F\n0.664503 0.335497 0.781024 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.417164096307837,
"density_atomic": 0.05949657135094334,
"volume": 201.69229465707247,
"volume_molar": 10.121828238602385,
"formula_full": "Ba2 Mn2 F8",
"formula_reduced": "BaMnF4",
"formula_anonymous": "ABC4",
"energy": -80.17454991999999,
"energy_per_atom": -6.681212493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -73.14254992,
"band_gap": 2.3195,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.956000Z",
"spacegroup": 36
},
{
"id": "mp-28133",
"created_at": "2022-09-04T14:40:54.930197Z",
"structure_string": "Gd12 C4 Cl12\n1.0\n-5.419093 5.419093 5.419093\n5.419093 -5.419093 5.419093\n5.419093 5.419093 -5.419093\nGd C Cl\n12 4 12\ndirect\n0.482295 0.750000 0.017705 Gd\n0.750000 0.232295 0.267705 Gd\n0.232295 0.267705 0.750000 Gd\n0.464591 0.482295 0.232295 Gd\n0.267705 0.017705 0.035409 Gd\n0.232295 0.464591 0.482295 Gd\n0.017705 0.035409 0.267705 Gd\n0.017705 0.482295 0.750000 Gd\n0.482295 0.232295 0.464591 Gd\n0.750000 0.017705 0.482295 Gd\n0.035409 0.267705 0.017705 Gd\n0.267705 0.750000 0.232295 Gd\n0.250000 0.250000 0.250000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.500000 0.000000 C\n0.500000 0.000000 0.250000 C\n0.993128 0.986257 0.743128 Cl\n0.756872 0.743128 0.250000 Cl\n0.986257 0.743128 0.993128 Cl\n0.250000 0.993128 0.506872 Cl\n0.743128 0.993128 0.986257 Cl\n0.506872 0.250000 0.993128 Cl\n0.743128 0.250000 0.756872 Cl\n0.506872 0.756872 0.513743 Cl\n0.756872 0.513743 0.506872 Cl\n0.250000 0.756872 0.743128 Cl\n0.513743 0.506872 0.756872 Cl\n0.993128 0.506872 0.250000 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Gd",
"C",
"Cl"
],
"chemical_system": "C-Cl-Gd",
"density": 6.157570567874456,
"density_atomic": 0.04398638055725209,
"volume": 636.5606727645065,
"volume_molar": 13.690921334529131,
"formula_full": "Gd12 C4 Cl12",
"formula_reduced": "Gd3CCl3",
"formula_anonymous": "AB3C3",
"energy": -278.60393553,
"energy_per_atom": -9.950140554642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.23593553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.2362474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.201000Z",
"spacegroup": 214
},
{
"id": "mp-1065793",
"created_at": "2022-09-04T14:40:54.932766Z",
"structure_string": "Pu2 Pt2\n1.0\n1.910532 -5.259377 0.000000\n1.910532 5.259377 0.000000\n0.000000 0.000000 4.308981\nPu Pt\n2 2\ndirect\n0.864052 0.135948 0.750000 Pu\n0.135948 0.864052 0.250000 Pu\n0.595998 0.404002 0.750000 Pt\n0.404002 0.595998 0.250000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.839667468238545,
"density_atomic": 0.046192003297943346,
"volume": 86.59507521679832,
"volume_molar": 13.037193301958673,
"formula_full": "Pu2 Pt2",
"formula_reduced": "PuPt",
"formula_anonymous": "AB",
"energy": -43.81611165,
"energy_per_atom": -10.9540279125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.81611165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7316571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.942000Z",
"spacegroup": 63
},
{
"id": "mp-760000",
"created_at": "2022-09-04T14:41:01.390609Z",
"structure_string": "Li12 Ti15 V3 O36\n1.0\n8.894476 0.000000 0.000000\n4.414697 7.744806 0.000000\n0.293643 0.071538 10.429692\nLi Ti V O\n12 15 3 36\ndirect\n0.724839 0.051537 0.231234 Li\n0.783643 0.089257 0.726851 Li\n0.709366 0.396480 0.229346 Li\n0.216357 0.910743 0.273149 Li\n0.753320 0.445768 0.723591 Li\n0.275161 0.948463 0.768766 Li\n0.614858 0.787603 0.253264 Li\n0.059310 0.368231 0.234890 Li\n0.940690 0.631769 0.765110 Li\n0.385142 0.212397 0.746736 Li\n0.246680 0.554232 0.276409 Li\n0.290634 0.603520 0.770654 Li\n0.837996 0.832741 0.000700 Ti\n0.338578 0.669572 0.506948 Ti\n0.661422 0.330428 0.493052 Ti\n0.157870 0.833825 0.999953 Ti\n0.842130 0.166175 0.000047 Ti\n0.336898 0.005657 0.492946 Ti\n0.000802 0.328608 0.508585 Ti\n0.503541 0.835065 0.991797 Ti\n0.162004 0.167259 0.999300 Ti\n0.834130 0.503342 0.000387 Ti\n0.663102 0.994343 0.507054 Ti\n0.999198 0.671392 0.491415 Ti\n0.496459 0.164935 0.008203 Ti\n0.165870 0.496658 0.999613 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 V\n0.335598 0.333575 0.498102 V\n0.664402 0.666425 0.501898 V\n0.731295 0.718502 0.893818 O\n0.782853 0.785905 0.395777 O\n0.063618 0.713591 0.888713 O\n0.723480 0.059143 0.902678 O\n0.879853 0.879788 0.603936 O\n0.937045 0.950790 0.107150 O\n0.126473 0.764433 0.392384 O\n0.763710 0.119477 0.397734 O\n0.236290 0.880523 0.602266 O\n0.873527 0.235567 0.607616 O\n0.386001 0.722725 0.892222 O\n0.724512 0.391386 0.898743 O\n0.062955 0.049210 0.892850 O\n0.120147 0.120212 0.396064 O\n0.276520 0.940857 0.097322 O\n0.936382 0.286409 0.111287 O\n0.433805 0.789513 0.390275 O\n0.787914 0.429454 0.398035 O\n0.540230 0.904060 0.603500 O\n0.897512 0.545923 0.605499 O\n0.387968 0.059575 0.890937 O\n0.054711 0.395291 0.894991 O\n0.217147 0.214095 0.604223 O\n0.268705 0.281498 0.106182 O\n0.612032 0.940425 0.109063 O\n0.945289 0.604709 0.105009 O\n0.459770 0.095940 0.396500 O\n0.102488 0.454077 0.394501 O\n0.566195 0.210487 0.609725 O\n0.212086 0.570546 0.601965 O\n0.389459 0.389876 0.894428 O\n0.453007 0.455410 0.394012 O\n0.613999 0.277275 0.107778 O\n0.275488 0.608614 0.101257 O\n0.546993 0.544590 0.605988 O\n0.610541 0.610124 0.105572 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.536441591830664,
"density_atomic": 0.09186319390977313,
"volume": 718.4596702007158,
"volume_molar": 6.555553430805891,
"formula_full": "Li12 Ti15 V3 O36",
"formula_reduced": "Li4Ti5VO12",
"formula_anonymous": "AB4C5D12",
"energy": -545.0856189,
"energy_per_atom": -8.258873013636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -515.2536189,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.1739645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.914000Z",
"spacegroup": 2
},
{
"id": "mp-1026436",
"created_at": "2022-09-04T14:41:01.393237Z",
"structure_string": "Ba1 Mg14 Ti1\n1.0\n6.595434 0.000000 0.000000\n-3.297717 5.711812 0.000000\n0.000000 -0.000000 10.404638\nBa Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.164462 0.832231 0.125000 Mg\n0.181165 0.840582 0.625000 Mg\n0.667769 0.335538 0.125000 Mg\n0.659418 0.318835 0.625000 Mg\n0.667769 0.832231 0.125000 Mg\n0.659418 0.840582 0.625000 Mg\n0.336852 0.163148 0.357647 Mg\n0.336852 0.163148 0.892353 Mg\n0.336852 0.673704 0.357647 Mg\n0.336852 0.673704 0.892353 Mg\n0.826296 0.163148 0.357647 Mg\n0.826296 0.163148 0.892353 Mg\n0.833333 0.666667 0.380707 Mg\n0.833333 0.666667 0.869293 Mg\n0.166667 0.333333 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Ti"
],
"chemical_system": "Ba-Mg-Ti",
"density": 2.2261160810497853,
"density_atomic": 0.0408202560565571,
"volume": 391.96226446575326,
"volume_molar": 14.752824557631953,
"formula_full": "Ba1 Mg14 Ti1",
"formula_reduced": "BaMg14Ti",
"formula_anonymous": "ABC14",
"energy": -30.16363995,
"energy_per_atom": -1.885227496875,
"energy_above_hull": null,
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"energy_uncorrected": -30.16363995,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.354869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.681000Z",
"spacegroup": 187
},
{
"id": "mp-685233",
"created_at": "2022-09-04T14:40:57.039133Z",
"structure_string": "Li6 Mn20 O40\n1.0\n5.036454 -0.013397 2.913836\n1.674246 4.735483 2.899879\n-0.219059 -0.248886 29.531694\nLi Mn O\n6 20 40\ndirect\n0.142321 0.136122 0.617087 Li\n0.872406 0.873924 0.175949 Li\n0.854479 0.875152 0.379044 Li\n0.862567 0.884211 0.573802 Li\n0.883452 0.883855 0.769767 Li\n0.856994 0.872333 0.979668 Li\n0.157583 0.102484 0.227490 Mn\n0.391430 0.444982 0.043721 Mn\n0.507884 0.487387 0.107504 Mn\n0.510861 0.491679 0.201156 Mn\n0.160775 0.115808 0.421522 Mn\n0.507884 0.967206 0.107504 Mn\n0.506483 0.498478 0.302022 Mn\n0.509352 0.501707 0.397447 Mn\n0.506483 0.984931 0.302022 Mn\n0.502472 0.500710 0.500050 Mn\n0.008990 0.504359 0.696458 Mn\n0.511717 0.506829 0.594925 Mn\n0.502472 0.996566 0.500050 Mn\n0.504025 0.506113 0.696151 Mn\n0.022259 0.515197 0.889469 Mn\n0.504025 0.009108 0.696151 Mn\n0.517111 0.025816 0.888437 Mn\n0.511068 0.511320 0.793258 Mn\n0.517111 0.514887 0.888437 Mn\n0.546039 0.567540 0.963776 Mn\n0.246175 0.200482 0.065771 O\n0.279349 0.227980 0.152938 O\n0.246175 0.724490 0.065771 O\n0.703964 0.237911 0.064043 O\n0.278133 0.242358 0.252320 O\n0.286983 0.719258 0.154900 O\n0.707709 0.277858 0.156318 O\n0.701008 0.740637 0.063543 O\n0.280902 0.249231 0.344127 O\n0.278133 0.717911 0.252320 O\n0.723187 0.250694 0.255085 O\n0.707709 0.732842 0.156318 O\n0.286392 0.247889 0.447978 O\n0.283836 0.737229 0.348341 O\n0.702030 0.748903 0.260033 O\n0.702675 0.288584 0.351055 O\n0.297723 0.257686 0.537381 O\n0.286392 0.725828 0.447978 O\n0.730112 0.260717 0.449691 O\n0.702675 0.753467 0.351055 O\n0.284084 0.741307 0.546660 O\n0.262786 0.265152 0.651696 O\n0.694481 0.289132 0.551798 O\n0.703066 0.750312 0.459262 O\n0.262786 0.713580 0.651696 O\n0.273329 0.273073 0.736105 O\n0.694481 0.757397 0.551798 O\n0.712241 0.270820 0.649224 O\n0.282543 0.282240 0.843478 O\n0.299729 0.745691 0.741778 O\n0.744587 0.299399 0.741519 O\n0.741699 0.739436 0.655886 O\n0.284525 0.284170 0.929427 O\n0.282543 0.717827 0.843478 O\n0.721476 0.282857 0.842562 O\n0.744587 0.748420 0.741519 O\n0.279885 0.781698 0.931344 O\n0.772398 0.285771 0.933238 O\n0.751871 0.750416 0.849459 O\n0.772398 0.775639 0.933238 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.161319927097025,
"density_atomic": 0.09289931888045404,
"volume": 710.4465435847923,
"volume_molar": 6.482438012004688,
"formula_full": "Li6 Mn20 O40",
"formula_reduced": "Li3Mn10O20",
"formula_anonymous": "A3B10C20",
"energy": -504.73360014,
"energy_per_atom": -7.64747879,
"energy_above_hull": null,
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"energy_uncorrected": -443.89360014,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 63.9996337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.635000Z",
"spacegroup": 8
},
{
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