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{
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"results": [
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
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"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
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"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
},
{
"id": "mp-752965",
"created_at": "2022-09-04T14:42:05.800384Z",
"structure_string": "Li4 V6 O12\n1.0\n-3.011860 5.195921 -0.014074\n2.867085 3.392579 -4.865687\n-1.546850 -4.340262 -4.998915\nLi V O\n4 6 12\ndirect\n0.986639 0.012703 0.980973 Li\n0.486512 0.012759 0.980888 Li\n0.512859 0.654334 0.351976 Li\n0.012981 0.654264 0.352069 Li\n0.750305 0.333145 0.166797 V\n0.753490 0.014634 0.515564 V\n0.746454 0.652033 0.817799 V\n0.250276 0.333162 0.166796 V\n0.253583 0.014608 0.515484 V\n0.246396 0.652084 0.817876 V\n0.875747 0.025308 0.265784 O\n0.375760 0.025262 0.265722 O\n0.624446 0.641104 0.067559 O\n0.124424 0.641206 0.067636 O\n0.893817 0.333487 0.952346 O\n0.393727 0.333554 0.952335 O\n0.606452 0.333072 0.381143 O\n0.106527 0.333005 0.381147 O\n0.868107 0.690540 0.583084 O\n0.368101 0.690468 0.583105 O\n0.631705 0.976262 0.750300 O\n0.131691 0.976339 0.750288 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.820495964884834,
"density_atomic": 0.09633818633006849,
"volume": 228.36219819028804,
"volume_molar": 6.25104228074969,
"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
"formula_anonymous": "A2B3C6",
"energy": -175.87410717999998,
"energy_per_atom": -7.994277599090908,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.823000Z",
"spacegroup": 12
},
{
"id": "mp-644136",
"created_at": "2022-09-04T14:42:12.232409Z",
"structure_string": "Li2 H2 Pt1\n1.0\n-1.509167 1.663656 5.046693\n1.509167 -1.663656 5.046693\n1.509167 1.663656 -5.046693\nLi H Pt\n2 2 1\ndirect\n0.639325 0.639325 0.000000 Li\n0.360675 0.360675 0.000000 Li\n0.834660 0.834660 0.000000 H\n0.165340 0.165340 0.000000 H\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"H",
"Pt"
],
"chemical_system": "H-Li-Pt",
"density": 6.9123631551428675,
"density_atomic": 0.09865118255390828,
"volume": 50.68362963888175,
"volume_molar": 6.104479038261077,
"formula_full": "Li2 H2 Pt1",
"formula_reduced": "Li2H2Pt",
"formula_anonymous": "AB2C2",
"energy": -19.17562619,
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"energy_uncorrected": -19.17562619,
"band_gap": 0.0,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:35:46.146000Z",
"spacegroup": 71
},
{
"id": "mp-545379",
"created_at": "2022-09-04T14:42:38.735817Z",
"structure_string": "In1 Bi1 O3\n1.0\n4.172779 0.000000 0.000000\n0.000000 4.172779 0.000000\n0.000000 0.000000 4.172779\nIn Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Bi",
"O"
],
"chemical_system": "Bi-In-O",
"density": 8.497249279925953,
"density_atomic": 0.06881670146285168,
"volume": 72.65678089350268,
"volume_molar": 8.750987234183036,
"formula_full": "In1 Bi1 O3",
"formula_reduced": "InBiO3",
"formula_anonymous": "ABC3",
"energy": -28.10244726,
"energy_per_atom": -5.620489452,
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"energy_uncorrected": -26.041447260000005,
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.150000Z",
"spacegroup": 221
},
{
"id": "mp-1009015",
"created_at": "2022-09-04T14:41:01.032089Z",
"structure_string": "Ir1 N1\n1.0\n1.405057 -2.433630 0.000000\n1.405057 2.433630 0.000000\n0.000000 0.000000 3.173385\nIr N\n1 1\ndirect\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.500000 N\n",
"nsites": 2,
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"elements": [
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"N"
],
"chemical_system": "Ir-N",
"density": 15.779252231710036,
"density_atomic": 0.09215708772535895,
"volume": 21.702074678838382,
"volume_molar": 6.534647424999826,
"formula_full": "Ir1 N1",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy": -14.48183719,
"energy_per_atom": -7.240918595,
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"energy_uncorrected": -14.12083719,
"band_gap": 0.0,
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.715000Z",
"spacegroup": 187
},
{
"id": "mp-754466",
"created_at": "2022-09-04T14:41:03.430909Z",
"structure_string": "Li2 Ag1 F3\n1.0\n1.493939 -2.587578 0.000000\n1.493939 2.587578 0.000000\n0.000000 0.000000 8.220965\nLi Ag F\n2 1 3\ndirect\n0.666667 0.333333 0.358387 Li\n0.333333 0.666667 0.641613 Li\n0.000000 0.000000 0.000000 Ag\n0.666667 0.333333 0.776901 F\n0.333333 0.666667 0.223099 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 6,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.66987101304501,
"density_atomic": 0.09440003179131516,
"volume": 63.55930062887968,
"volume_molar": 6.379384249904499,
"formula_full": "Li2 Ag1 F3",
"formula_reduced": "Li2AgF3",
"formula_anonymous": "AB2C3",
"energy": -27.301511410000003,
"energy_per_atom": -4.550251901666667,
"energy_above_hull": null,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:35:10.044000Z",
"spacegroup": 164
},
{
"id": "mp-1211611",
"created_at": "2022-09-04T14:40:31.767751Z",
"structure_string": "K4 Na4 Ti8 P8 O40\n1.0\n6.374662 0.000000 0.000000\n0.000000 10.705596 0.000000\n0.000000 0.000000 12.911104\nK Na Ti P O\n4 4 8 8 40\ndirect\n0.180755 0.580413 0.100721 K\n0.819245 0.080413 0.899279 K\n0.319245 0.580413 0.600721 K\n0.680755 0.080413 0.399279 K\n0.767333 0.299830 0.149377 Na\n0.232667 0.799830 0.850623 Na\n0.732667 0.299830 0.649377 Na\n0.267333 0.799830 0.350623 Na\n0.492925 0.013209 0.127981 Ti\n0.507075 0.513209 0.872019 Ti\n0.007075 0.013209 0.627981 Ti\n0.992925 0.513209 0.372019 Ti\n0.260177 0.266023 0.254314 Ti\n0.739823 0.766023 0.745686 Ti\n0.239823 0.266023 0.754314 Ti\n0.760177 0.766023 0.245686 Ti\n0.998683 0.024356 0.184096 P\n0.001317 0.524356 0.815904 P\n0.501317 0.024356 0.684096 P\n0.498683 0.524356 0.315904 P\n0.338890 0.275830 0.003882 P\n0.661110 0.775830 0.996118 P\n0.161110 0.275830 0.503882 P\n0.838890 0.775830 0.496118 P\n0.030129 0.397972 0.274909 O\n0.969871 0.897972 0.725091 O\n0.469871 0.397972 0.774909 O\n0.530129 0.897972 0.225091 O\n0.305316 0.553362 0.383796 O\n0.694684 0.053362 0.616204 O\n0.194684 0.553362 0.883796 O\n0.805316 0.053362 0.116204 O\n0.462135 0.154453 0.224166 O\n0.537865 0.654453 0.775834 O\n0.037865 0.154453 0.724166 O\n0.962135 0.654453 0.275834 O\n0.300648 0.254622 0.405789 O\n0.699352 0.754622 0.594211 O\n0.199352 0.254622 0.905789 O\n0.800648 0.754622 0.094211 O\n0.031952 0.399254 0.492941 O\n0.968048 0.899254 0.507059 O\n0.468048 0.399254 0.992941 O\n0.531952 0.899254 0.007059 O\n0.031692 0.140548 0.255130 O\n0.968308 0.640548 0.744870 O\n0.468308 0.140548 0.755130 O\n0.531692 0.640548 0.244870 O\n0.189719 0.292877 0.098760 O\n0.810281 0.792877 0.901240 O\n0.310281 0.292877 0.598760 O\n0.689719 0.792877 0.401240 O\n0.493315 0.167267 0.017345 O\n0.506685 0.667267 0.982655 O\n0.006685 0.167267 0.517345 O\n0.993315 0.667267 0.482655 O\n0.465048 0.410134 0.243910 O\n0.534952 0.910134 0.756090 O\n0.034952 0.410134 0.743910 O\n0.965048 0.910134 0.256090 O\n0.187175 0.000850 0.112221 O\n0.812825 0.500850 0.887779 O\n0.312825 0.000850 0.612221 O\n0.687175 0.500850 0.387779 O\n",
"nsites": 64,
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"Na",
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"P",
"O"
],
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"density": 2.862800106586698,
"density_atomic": 0.07263544171430772,
"volume": 881.1125600602397,
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"formula_full": "K4 Na4 Ti8 P8 O40",
"formula_reduced": "KNaTi2(PO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -507.82701119,
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"updated_at": "2021-11-28T01:34:53.135000Z",
"spacegroup": 33
},
{
"id": "mp-1026589",
"created_at": "2022-09-04T14:40:40.835248Z",
"structure_string": "Mg14 Bi1 C1\n1.0\n6.526543 -0.191408 0.000000\n-3.429035 5.939263 0.000000\n0.000000 0.000000 9.677803\nMg Bi C\n14 1 1\ndirect\n0.187824 0.343911 0.625000 Mg\n0.193721 0.846860 0.625000 Mg\n0.720896 0.383231 0.125000 Mg\n0.681115 0.320920 0.625000 Mg\n0.720896 0.837664 0.125000 Mg\n0.681115 0.860194 0.625000 Mg\n0.331822 0.189204 0.359091 Mg\n0.331822 0.189204 0.890909 Mg\n0.331822 0.642620 0.359091 Mg\n0.331822 0.642620 0.890909 Mg\n0.848803 0.174402 0.351430 Mg\n0.848803 0.174402 0.898570 Mg\n0.829515 0.664758 0.388542 Mg\n0.829515 0.664758 0.861458 Mg\n0.222000 0.861000 0.125000 Bi\n0.908504 0.204252 0.125000 C\n",
"nsites": 16,
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"elements": [
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"C"
],
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"density": 2.527191082455147,
"density_atomic": 0.0433854416241455,
"volume": 368.7873028609543,
"volume_molar": 13.88055655205886,
"formula_full": "Mg14 Bi1 C1",
"formula_reduced": "Mg14BiC",
"formula_anonymous": "ABC14",
"energy": -32.25690148,
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"updated_at": "2021-11-28T01:35:04.753000Z",
"spacegroup": 38
},
{
"id": "mp-771979",
"created_at": "2022-09-04T14:42:53.737584Z",
"structure_string": "Li2 Si2 Sb2 C2 O14\n1.0\n6.464031 0.000000 0.000000\n0.000000 5.217339 0.000000\n0.000000 0.599983 9.000179\nLi Si Sb C O\n2 2 2 2 14\ndirect\n0.509023 0.770525 0.800707 Li\n0.009023 0.229475 0.199293 Li\n0.750068 0.275419 0.570283 Si\n0.250068 0.724581 0.429717 Si\n0.245640 0.202434 0.659821 Sb\n0.745640 0.797566 0.340179 Sb\n0.251661 0.276166 0.933082 C\n0.751661 0.723834 0.066918 C\n0.725339 0.685509 0.935566 O\n0.254160 0.044172 0.876238 O\n0.274656 0.465217 0.823619 O\n0.945536 0.201504 0.678305 O\n0.552211 0.173237 0.670461 O\n0.257800 0.855105 0.590158 O\n0.736055 0.588653 0.529382 O\n0.236055 0.411347 0.470618 O\n0.757800 0.144895 0.409842 O\n0.052211 0.826763 0.329539 O\n0.445536 0.798496 0.321695 O\n0.774656 0.534783 0.176381 O\n0.754160 0.955828 0.123762 O\n0.225339 0.314491 0.064434 O\n",
"nsites": 22,
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"elements": [
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"C",
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],
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"density": 3.0722866680813348,
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"volume": 303.53140608392596,
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"formula_full": "Li2 Si2 Sb2 C2 O14",
"formula_reduced": "LiSiSbCO7",
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},
{
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"created_at": "2022-09-04T14:42:55.533380Z",
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},
{
"id": "mp-1210006",
"created_at": "2022-09-04T14:48:27.276193Z",
"structure_string": "Na2 Li2 Tm4 F16\n1.0\n4.133651 -5.213617 0.000000\n4.133651 5.213617 0.000000\n0.000000 0.000000 7.009049\nNa Li Tm F\n2 2 4 16\ndirect\n0.655918 0.655918 0.250000 Na\n0.344082 0.344082 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.075407 0.450146 0.250000 Tm\n0.924593 0.549854 0.750000 Tm\n0.450146 0.075407 0.250000 Tm\n0.549854 0.924593 0.750000 Tm\n0.087744 0.087744 0.250000 F\n0.912256 0.912256 0.750000 F\n0.934668 0.657594 0.050176 F\n0.065332 0.342406 0.949824 F\n0.657594 0.934668 0.449824 F\n0.342406 0.065332 0.550176 F\n0.388184 0.388184 0.250000 F\n0.611816 0.611816 0.750000 F\n0.746044 0.304538 0.250000 F\n0.253956 0.695462 0.750000 F\n0.304538 0.746044 0.250000 F\n0.695462 0.253956 0.750000 F\n0.065332 0.342406 0.550176 F\n0.934668 0.657594 0.449824 F\n0.342406 0.065332 0.949824 F\n0.657594 0.934668 0.050176 F\n",
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"formula_full": "Na2 Li2 Tm4 F16",
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},
{
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"created_at": "2022-09-04T14:45:39.397780Z",
"structure_string": "Ba3 Ti6 O15\n1.0\n1.984639 8.521719 0.000000\n-1.984639 8.521719 0.000000\n0.000000 2.134662 9.355053\nBa Ti O\n3 6 15\ndirect\n0.366805 0.369321 0.984050 Ba\n0.630679 0.633195 0.015950 Ba\n0.496668 0.503332 0.500000 Ba\n0.065856 0.011803 0.790583 Ti\n0.157174 0.175893 0.304389 Ti\n0.824107 0.842826 0.695611 Ti\n0.192194 0.220682 0.627401 Ti\n0.988197 0.934144 0.209417 Ti\n0.779318 0.807806 0.372599 Ti\n0.203261 0.217719 0.122654 O\n0.723814 0.747065 0.601044 O\n0.314063 0.336008 0.662702 O\n0.142619 0.162822 0.814017 O\n0.985745 0.014255 0.000000 O\n0.663992 0.685937 0.337298 O\n0.837178 0.857381 0.185983 O\n0.782281 0.796739 0.877346 O\n0.513691 0.556177 0.790988 O\n0.926469 0.958381 0.710660 O\n0.443823 0.486309 0.209012 O\n0.099399 0.117365 0.574836 O\n0.252935 0.276186 0.398956 O\n0.882635 0.900601 0.425164 O\n0.041619 0.073531 0.289340 O\n",
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]
}