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{
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"results": [
{
"id": "mp-1174783",
"created_at": "2022-09-04T14:42:46.140367Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.036256 2.590846 0.000000\n-10.036256 2.590846 0.000000\n0.000000 1.936864 4.808566\nLi Mn Co O\n8 2 4 14\ndirect\n0.930964 0.069036 0.500000 Li\n0.356835 0.643165 0.500000 Li\n0.780931 0.219069 0.500000 Li\n0.212606 0.787394 0.500000 Li\n0.641182 0.358818 0.500000 Li\n0.073585 0.926415 0.500000 Li\n0.503779 0.496221 0.500000 Li\n0.573272 0.426728 0.000000 Li\n0.000094 0.999906 0.000000 Mn\n0.856381 0.143619 0.000000 Mn\n0.429756 0.570244 0.000000 Co\n0.284431 0.715569 0.000000 Co\n0.712699 0.287301 0.000000 Co\n0.143040 0.856960 0.000000 Co\n0.700737 0.846976 0.236511 O\n0.109973 0.396304 0.204420 O\n0.561072 0.984899 0.231049 O\n0.991240 0.556494 0.231398 O\n0.409142 0.111813 0.225313 O\n0.849763 0.714885 0.238575 O\n0.242130 0.252242 0.208593 O\n0.153024 0.299263 0.763489 O\n0.603696 0.890027 0.795580 O\n0.015101 0.438928 0.768951 O\n0.443506 0.008760 0.768602 O\n0.888187 0.590858 0.774687 O\n0.285115 0.150237 0.761425 O\n0.747758 0.757870 0.791407 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1207787",
"created_at": "2022-09-04T14:42:46.147357Z",
"structure_string": "Y16 Mg4 Pd4\n1.0\n0.000000 6.937198 6.937198\n6.937198 0.000000 6.937198\n6.937198 6.937198 0.000000\nY Mg Pd\n16 4 4\ndirect\n0.350810 0.350810 0.350810 Y\n0.350810 0.350810 0.947570 Y\n0.350810 0.947570 0.350810 Y\n0.947570 0.350810 0.350810 Y\n0.811454 0.188546 0.188546 Y\n0.188546 0.811454 0.811454 Y\n0.188546 0.811454 0.188546 Y\n0.811454 0.188546 0.811454 Y\n0.188546 0.188546 0.811454 Y\n0.811454 0.811454 0.188546 Y\n0.932854 0.567146 0.567146 Y\n0.567146 0.932854 0.932854 Y\n0.567146 0.932854 0.567146 Y\n0.932854 0.567146 0.932854 Y\n0.567146 0.567146 0.932854 Y\n0.932854 0.932854 0.567146 Y\n0.580257 0.580257 0.580257 Mg\n0.580257 0.580257 0.259228 Mg\n0.580257 0.259228 0.580257 Mg\n0.259228 0.580257 0.580257 Mg\n0.143398 0.143398 0.143398 Pd\n0.143398 0.143398 0.569805 Pd\n0.143398 0.569805 0.143398 Pd\n0.569805 0.143398 0.143398 Pd\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mg-Pd-Y",
"density": 4.838094132225401,
"density_atomic": 0.03594421268924921,
"volume": 667.7013684369366,
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"formula_full": "Y16 Mg4 Pd4",
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"updated_at": "2021-11-28T01:36:00.114000Z",
"spacegroup": 216
},
{
"id": "mp-866132",
"created_at": "2022-09-04T14:42:52.340426Z",
"structure_string": "Na2 Tl1 Sb1\n1.0\n0.000000 3.809773 3.809773\n3.809773 0.000000 3.809773\n3.809773 3.809773 0.000000\nNa Tl Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Na-Sb-Tl",
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"volume": 110.59291224972954,
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"formula_full": "Na2 Tl1 Sb1",
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"spacegroup": 225
},
{
"id": "mp-13664",
"created_at": "2022-09-04T14:42:46.148615Z",
"structure_string": "Sr4 Ta4 O14\n1.0\n1.995257 -13.823121 0.000000\n1.995257 13.823121 0.000000\n0.000000 0.000000 5.754460\nSr Ta O\n4 4 14\ndirect\n0.446621 0.553379 0.237487 Sr\n0.553379 0.446621 0.737487 Sr\n0.285498 0.714502 0.750237 Sr\n0.714502 0.285498 0.250237 Sr\n0.945272 0.054728 0.739603 Ta\n0.054728 0.945272 0.239603 Ta\n0.840914 0.159086 0.243745 Ta\n0.159086 0.840914 0.743745 Ta\n0.207195 0.792805 0.511074 O\n0.792805 0.207195 0.011074 O\n0.100882 0.899118 0.487194 O\n0.899118 0.100882 0.987194 O\n0.649058 0.350942 0.739202 O\n0.350942 0.649058 0.239202 O\n0.547025 0.452975 0.236578 O\n0.452975 0.547025 0.736578 O\n0.001902 0.998098 0.495573 O\n0.998098 0.001902 0.995573 O\n0.902874 0.097126 0.472160 O\n0.097126 0.902874 0.972160 O\n0.795588 0.204412 0.487348 O\n0.204412 0.795588 0.987348 O\n",
"nsites": 22,
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"elements": [
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"density": 6.79160303409436,
"density_atomic": 0.06930796650627005,
"volume": 317.4238274327344,
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"formula_full": "Sr4 Ta4 O14",
"formula_reduced": "Sr2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -200.49600372,
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"updated_at": "2021-11-28T01:35:56.606000Z",
"spacegroup": 36
},
{
"id": "mp-1104117",
"created_at": "2022-09-04T14:42:46.185196Z",
"structure_string": "Sr2 Cd8 Pt4\n1.0\n8.401860 0.000000 0.000000\n0.000000 8.401860 0.000000\n0.000000 0.000000 4.535319\nSr Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.343886 0.091365 0.500000 Cd\n0.656114 0.908635 0.500000 Cd\n0.843886 0.408635 0.000000 Cd\n0.156114 0.591365 0.000000 Cd\n0.091365 0.343886 0.500000 Cd\n0.908635 0.656114 0.500000 Cd\n0.408635 0.843886 0.000000 Cd\n0.591365 0.156114 0.000000 Cd\n0.780780 0.219220 0.500000 Pt\n0.219220 0.780780 0.500000 Pt\n0.280780 0.280780 0.000000 Pt\n0.719220 0.719220 0.000000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Sr",
"density": 9.620606446433202,
"density_atomic": 0.04372897675075269,
"volume": 320.1538439785016,
"volume_molar": 13.771510809240105,
"formula_full": "Sr2 Cd8 Pt4",
"formula_reduced": "Sr(Cd2Pt)2",
"formula_anonymous": "AB2C4",
"energy": -41.4108573,
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"updated_at": "2021-11-28T01:35:50.949000Z",
"spacegroup": 136
},
{
"id": "mp-1093938",
"created_at": "2022-09-04T14:42:46.185146Z",
"structure_string": "Be2 Ag1 Pt1\n1.0\n-4.348211 4.949322 6.986273\n4.348211 -4.949322 6.986273\n4.348211 4.949322 -6.986273\nBe Ag Pt\n2 1 1\ndirect\n0.000000 0.262618 0.262618 Be\n0.000000 0.737382 0.737382 Be\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 0.8862587936664266,
"density_atomic": 0.006651171213972408,
"volume": 601.3978397664796,
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"formula_full": "Be2 Ag1 Pt1",
"formula_reduced": "Be2AgPt",
"formula_anonymous": "ABC2",
"energy": -9.19751188,
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"updated_at": "2021-11-28T01:35:54.560000Z",
"spacegroup": 71
},
{
"id": "mp-1280737",
"created_at": "2022-09-04T14:42:46.190396Z",
"structure_string": "Li2 V4 Cr2 O12\n1.0\n2.379338 -4.433178 0.017363\n6.104160 6.129665 4.254050\n-2.368969 1.563273 4.153640\nLi V Cr O\n2 4 2 12\ndirect\n0.147498 0.427856 0.859208 Li\n0.635386 0.927930 0.353517 Li\n0.496903 0.503689 0.497505 V\n0.011655 0.004444 0.006555 V\n0.239747 0.745053 0.741903 V\n0.759089 0.245293 0.258360 V\n0.404259 0.204310 0.598797 Cr\n0.897684 0.704161 0.100727 Cr\n0.885070 0.609765 0.782155 O\n0.372440 0.105170 0.276590 O\n0.512472 0.603357 0.140222 O\n0.014909 0.106524 0.623585 O\n0.215582 0.605861 0.491900 O\n0.728008 0.109028 0.995966 O\n0.213736 0.853016 0.010462 O\n0.739867 0.346199 0.506226 O\n0.972959 0.850024 0.361667 O\n0.495262 0.354084 0.855317 O\n0.613523 0.846056 0.768402 O\n0.143949 0.349776 0.269338 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09888711408106333,
"volume": 202.25082090680564,
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"formula_full": "Li2 V4 Cr2 O12",
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{
"id": "mp-862655",
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"structure_string": "Ru6 W2\n1.0\n2.759070 -4.778850 0.000000\n2.759070 4.778850 0.000000\n0.000000 0.000000 4.382490\nRu W\n6 2\ndirect\n0.166743 0.333486 0.250000 Ru\n0.666514 0.833257 0.250000 Ru\n0.166743 0.833257 0.250000 Ru\n0.833257 0.666514 0.750000 Ru\n0.333486 0.166743 0.750000 Ru\n0.833257 0.166743 0.750000 Ru\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n",
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{
"id": "mp-1178284",
"created_at": "2022-09-04T14:42:46.229829Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.659829 0.000000 0.000000\n0.000000 7.620481 0.000000\n0.000000 4.292658 9.193032\nFe O F\n10 16 4\ndirect\n0.481062 0.808420 0.787015 Fe\n0.532425 0.412650 0.394727 Fe\n0.500000 0.000000 0.000000 Fe\n0.467575 0.587350 0.605273 Fe\n0.518938 0.191580 0.212985 Fe\n0.967575 0.412650 0.894727 Fe\n0.032425 0.587350 0.105273 Fe\n0.018938 0.808420 0.287015 Fe\n0.000000 0.000000 0.500000 Fe\n0.981062 0.191580 0.712985 Fe\n0.170960 0.410072 0.731426 O\n0.210087 0.815477 0.113402 O\n0.191842 0.016331 0.323652 O\n0.187435 0.614851 0.922012 O\n0.308158 0.016331 0.823652 O\n0.289913 0.815477 0.613402 O\n0.312565 0.614851 0.422012 O\n0.329040 0.410072 0.231426 O\n0.691842 0.983669 0.176348 O\n0.710087 0.184523 0.386598 O\n0.687435 0.385149 0.577988 O\n0.670960 0.589928 0.768574 O\n0.812565 0.385149 0.077988 O\n0.829040 0.589928 0.268574 O\n0.789913 0.184523 0.886598 O\n0.808158 0.983669 0.676348 O\n0.202001 0.219505 0.526488 F\n0.297999 0.219505 0.026488 F\n0.702001 0.780495 0.973512 F\n0.797999 0.780495 0.473512 F\n",
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"formula_full": "Fe10 O16 F4",
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{
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"structure_string": "Zr1 Hg3\n1.0\n4.459485 0.000000 0.000000\n0.000000 4.459485 0.000000\n0.000000 0.000000 4.459485\nZr Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n",
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{
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"created_at": "2022-09-04T14:42:46.284718Z",
"structure_string": "Pr2 Cl6 O14\n1.0\n-0.098032 -0.461388 -7.585343\n7.071068 -1.232734 -0.934232\n-0.958169 -7.818981 2.020777\nPr Cl O\n2 6 14\ndirect\n0.128492 0.257654 0.287571 Pr\n0.871508 0.742346 0.712429 Pr\n0.712930 0.214264 0.488682 Cl\n0.287070 0.785736 0.511318 Cl\n0.678382 0.390235 0.910956 Cl\n0.321618 0.609765 0.089044 Cl\n0.222184 0.322701 0.733285 Cl\n0.777816 0.677299 0.266715 Cl\n0.477085 0.995771 0.068639 O\n0.522915 0.004229 0.931361 O\n0.322153 0.396561 0.164998 O\n0.677847 0.603439 0.835002 O\n0.278730 0.961498 0.393495 O\n0.721270 0.038502 0.606505 O\n0.266841 0.363623 0.555341 O\n0.733159 0.636377 0.444659 O\n0.033563 0.075940 0.015516 O\n0.966437 0.924060 0.984484 O\n0.874032 0.191841 0.392132 O\n0.125968 0.808159 0.607868 O\n0.962420 0.567906 0.244134 O\n0.037580 0.432094 0.755866 O\n",
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"energy_uncorrected": -102.84063837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.251000Z",
"spacegroup": 2
},
{
"id": "mp-1235510",
"created_at": "2022-09-04T14:42:46.312469Z",
"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n6.998866 -0.057206 0.359280\n2.362862 8.470095 1.437791\n-0.301803 -0.020030 9.500201\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.258034 0.000065 0.688351 Li\n0.524587 0.626991 0.631104 Nb\n0.480944 0.361889 0.356376 Nb\n0.174883 0.906694 0.167681 Te\n0.086320 0.190690 0.988491 Te\n0.911922 0.806461 0.018250 Te\n0.818726 0.090169 0.838793 Te\n0.448697 0.180621 0.199172 Cl\n0.387535 0.490162 0.821806 Cl\n0.794564 0.199738 0.431362 Cl\n0.152808 0.527181 0.288914 Cl\n0.611846 0.515701 0.180980 Cl\n0.321906 0.221600 0.546046 Cl\n0.848127 0.480945 0.715030 Cl\n0.655978 0.795077 0.465599 Cl\n0.191621 0.801402 0.574930 Cl\n0.536864 0.826831 0.809187 Cl\n0.498343 0.499213 0.499356 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nb-O-Te",
"density": 3.152248865628647,
"density_atomic": 0.031824952432584735,
"volume": 565.5939325637537,
"volume_molar": 18.92270152722707,
"formula_full": "Li1 Nb2 Te4 Cl10 O1",
"formula_reduced": "LiNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -84.10439493,
"energy_per_atom": -4.672466385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.27739493,
"band_gap": 0.0921999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.00544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.216000Z",
"spacegroup": 1
}
]
}