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{
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"results": [
{
"id": "mp-19291",
"created_at": "2022-09-04T14:48:05.820344Z",
"structure_string": "Na4 V4 P4 O20\n1.0\n8.579397 0.000000 0.000000\n0.000000 6.631002 0.000000\n0.000000 2.992716 6.451699\nNa V P O\n4 4 4 20\ndirect\n0.585989 0.746987 0.282201 Na\n0.085989 0.253013 0.217799 Na\n0.414011 0.253013 0.717799 Na\n0.914011 0.746987 0.782201 Na\n0.259532 0.753530 0.019025 V\n0.759532 0.246470 0.480975 V\n0.740468 0.246470 0.980975 V\n0.240468 0.753530 0.519025 V\n0.433958 0.249998 0.249121 P\n0.933958 0.750002 0.250879 P\n0.566042 0.750002 0.750879 P\n0.066042 0.249998 0.749121 P\n0.317414 0.748534 0.253107 O\n0.817414 0.251466 0.246893 O\n0.682586 0.251466 0.746893 O\n0.182586 0.748534 0.753107 O\n0.820445 0.926640 0.101327 O\n0.320445 0.073360 0.398673 O\n0.179555 0.073360 0.898673 O\n0.679555 0.926640 0.601327 O\n0.037240 0.855862 0.366112 O\n0.537240 0.144138 0.133888 O\n0.962760 0.144138 0.633888 O\n0.462760 0.855862 0.866112 O\n0.328774 0.436261 0.094115 O\n0.828774 0.563739 0.405885 O\n0.671226 0.563739 0.905885 O\n0.171226 0.436261 0.594115 O\n0.039012 0.654194 0.127875 O\n0.539012 0.345806 0.372125 O\n0.960988 0.345806 0.872125 O\n0.460988 0.654194 0.627875 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 3.3461141306671123,
"density_atomic": 0.08718463571815037,
"volume": 367.03714750210446,
"volume_molar": 6.907341770020485,
"formula_full": "Na4 V4 P4 O20",
"formula_reduced": "NaVPO5",
"formula_anonymous": "ABCD5",
"energy": -246.48427093,
"energy_per_atom": -7.7026334665625,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.651000Z",
"spacegroup": 14
},
{
"id": "mp-1233291",
"created_at": "2022-09-04T14:48:05.829225Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.201766776569925,
"density_atomic": 0.07853903803774365,
"volume": 471.10330002028854,
"volume_molar": 7.667703743845103,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.0399989,
"energy_per_atom": -8.028108078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -274.4019989,
"band_gap": 0.1152999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.769000Z",
"spacegroup": 146
},
{
"id": "mp-721469",
"created_at": "2022-09-04T14:48:05.849689Z",
"structure_string": "Rb4 S2\n1.0\n2.780225 -4.815490 0.000000\n2.780225 4.815490 0.000000\n0.000000 0.000000 7.756746\nRb S\n4 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"S"
],
"chemical_system": "Rb-S",
"density": 3.2459843307995886,
"density_atomic": 0.028888251391746854,
"volume": 207.69689098296038,
"volume_molar": 20.846331881896035,
"formula_full": "Rb4 S2",
"formula_reduced": "Rb2S",
"formula_anonymous": "AB2",
"energy": -18.63567695,
"energy_per_atom": -3.1059461583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.62967695,
"band_gap": 1.8962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.697000Z",
"spacegroup": 194
},
{
"id": "mp-1175188",
"created_at": "2022-09-04T14:48:05.855454Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.466910 7.758921 0.000000\n-1.466910 7.758921 0.000000\n0.000000 3.680167 9.666018\nLi Mn Co O\n7 2 3 12\ndirect\n0.495555 0.495555 0.726308 Li\n0.499006 0.499006 0.271060 Li\n0.167987 0.167987 0.575366 Li\n0.172028 0.172028 0.097120 Li\n0.834659 0.834659 0.912029 Li\n0.833043 0.833043 0.417596 Li\n0.000400 0.000400 0.499272 Li\n0.999085 0.999085 0.001016 Mn\n0.669063 0.669063 0.832648 Mn\n0.652058 0.652058 0.350001 Co\n0.346330 0.346330 0.647978 Co\n0.324269 0.324269 0.178172 Co\n0.430231 0.430231 0.961388 O\n0.407900 0.407900 0.466411 O\n0.090624 0.090624 0.806850 O\n0.088595 0.088595 0.291215 O\n0.759152 0.759152 0.120624 O\n0.746432 0.746432 0.648338 O\n0.590049 0.590049 0.533481 O\n0.576778 0.576778 0.026941 O\n0.252404 0.252404 0.362119 O\n0.235809 0.235809 0.875703 O\n0.908632 0.908632 0.712026 O\n0.919910 0.919910 0.186337 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9791270061229995,
"density_atomic": 0.10907591060779546,
"volume": 220.03025110005143,
"volume_molar": 5.521054764927727,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60344596,
"energy_per_atom": -6.525143581666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -140.10944596,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 8
},
{
"id": "mp-567510",
"created_at": "2022-09-04T14:48:05.861807Z",
"structure_string": "Ba1 Sn2\n1.0\n2.382492 -4.126597 0.000000\n2.382492 4.126597 0.000000\n0.000000 0.000000 5.608363\nBa Sn\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.896368 Sn\n0.333333 0.666667 0.103632 Sn\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Sn"
],
"chemical_system": "Ba-Sn",
"density": 5.642838775797099,
"density_atomic": 0.027203929108635685,
"volume": 110.27818768457503,
"volume_molar": 22.137025633140308,
"formula_full": "Ba1 Sn2",
"formula_reduced": "BaSn2",
"formula_anonymous": "AB2",
"energy": -11.69102235,
"energy_per_atom": -3.8970074500000003,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -11.69102235,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.213000Z",
"spacegroup": 164
},
{
"id": "mp-1292456",
"created_at": "2022-09-04T14:48:05.870231Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n0.001820 -3.105863 5.034327\n-3.405022 -2.557805 -5.007521\n6.434253 -3.163537 -0.188490\nLi Ti Mn O\n6 2 4 12\ndirect\n0.583394 0.832870 0.332112 Li\n0.083452 0.832982 0.332364 Li\n0.256480 0.515402 0.022718 Li\n0.746291 0.511503 0.026291 Li\n0.910060 0.150856 0.643731 Li\n0.420482 0.154829 0.640149 Li\n0.835111 0.336044 0.332485 Ti\n0.331360 0.330808 0.334590 Ti\n0.499622 0.993424 0.004038 Mn\n0.163296 0.671245 0.683375 Mn\n0.003541 0.995560 0.983326 Mn\n0.666682 0.673342 0.662850 Mn\n0.850629 0.250232 0.044670 O\n0.379488 0.246524 0.043233 O\n0.316444 0.416603 0.622072 O\n0.786932 0.420416 0.623628 O\n0.550678 0.910028 0.669832 O\n0.018753 0.908007 0.665192 O\n0.616034 0.757071 0.997769 O\n0.147809 0.758899 0.002117 O\n0.195941 0.555487 0.324987 O\n0.698157 0.563368 0.327675 O\n0.970673 0.111051 0.341601 O\n0.468686 0.103445 0.339201 O\n",
"nsites": 24,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.8133721086427617,
"density_atomic": 0.10036912303544808,
"volume": 239.11736273239876,
"volume_molar": 5.999993402227015,
"formula_full": "Li6 Ti2 Mn4 O12",
"formula_reduced": "Li3TiMn2O6",
"formula_anonymous": "AB2C3D6",
"energy": -182.93064231,
"energy_per_atom": -7.62211009625,
"energy_above_hull": null,
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"energy_uncorrected": -168.01464231,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.614000Z",
"spacegroup": 2
},
{
"id": "mp-1227654",
"created_at": "2022-09-04T14:48:05.893972Z",
"structure_string": "Ba2 Ti12 O24\n1.0\n-5.178959 -4.480101 -4.921814\n5.178959 -4.480101 4.921814\n-5.162568 4.480101 5.150451\nBa Ti O\n2 12 24\ndirect\n0.050798 0.050798 0.000000 Ba\n0.615869 0.615869 0.000000 Ba\n0.816842 0.000943 0.481659 Ti\n0.482657 0.662796 0.478787 Ti\n0.147383 0.331484 0.481659 Ti\n0.849825 0.665724 0.518341 Ti\n0.519284 0.335183 0.518341 Ti\n0.184009 0.003870 0.521213 Ti\n0.999316 0.487839 0.820489 Ti\n0.662124 0.152418 0.816813 Ti\n0.331062 0.821356 0.816813 Ti\n0.667350 0.178827 0.179511 Ti\n0.335605 0.845311 0.183187 Ti\n0.004543 0.514249 0.183187 Ti\n0.680222 0.370925 0.384481 O\n0.343361 0.039100 0.381879 O\n0.009447 0.705185 0.381879 O\n0.986444 0.295741 0.615519 O\n0.657220 0.961482 0.618121 O\n0.323306 0.627567 0.618121 O\n0.960813 0.318651 0.277543 O\n0.625559 0.983397 0.277543 O\n0.293921 0.655836 0.283091 O\n0.705854 0.348016 0.722457 O\n0.372745 0.010830 0.716909 O\n0.041108 0.683270 0.722457 O\n0.703859 0.349431 0.053183 O\n0.370419 0.015991 0.053183 O\n0.034286 0.685328 0.052948 O\n0.962808 0.317236 0.946817 O\n0.632380 0.981338 0.947052 O\n0.296248 0.650676 0.946817 O\n0.006874 0.970546 0.644878 O\n0.340999 0.304671 0.644878 O\n0.675948 0.639333 0.648615 O\n0.325668 0.361996 0.355122 O\n0.659793 0.696121 0.355122 O\n0.990718 0.027333 0.351385 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.387451082903013,
"density_atomic": 0.08142698476384075,
"volume": 466.67576001014646,
"volume_molar": 7.395755568581793,
"formula_full": "Ba2 Ti12 O24",
"formula_reduced": "BaTi6O12",
"formula_anonymous": "AB6C12",
"energy": -349.31705174,
"energy_per_atom": -9.192553993157896,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:23.840000Z",
"spacegroup": 12
},
{
"id": "mp-1183509",
"created_at": "2022-09-04T14:48:06.005066Z",
"structure_string": "Ca3 Pm1\n1.0\n0.000000 4.270252 4.270252\n4.270252 0.000000 4.270252\n4.270252 4.270252 0.000000\nCa Pm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n",
"nsites": 4,
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"elements": [
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"Pm"
],
"chemical_system": "Ca-Pm",
"density": 2.8280545512835453,
"density_atomic": 0.025684403342970626,
"volume": 155.7365357718045,
"volume_molar": 23.446683497314552,
"formula_full": "Ca3 Pm1",
"formula_reduced": "Ca3Pm",
"formula_anonymous": "AB3",
"energy": -10.37861282,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:29.281000Z",
"spacegroup": 225
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{
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