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{
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{
"id": "mp-33334",
"created_at": "2022-09-04T14:48:14.649753Z",
"structure_string": "Li17 Mn4 As8\n1.0\n6.138038 0.000000 0.000000\n0.009159 8.639752 0.000000\n0.003226 0.062309 8.665725\nLi Mn As\n17 4 8\ndirect\n0.996545 0.115057 0.862252 Li\n0.497284 0.115423 0.866471 Li\n0.966766 0.377096 0.626404 Li\n0.527033 0.374410 0.626826 Li\n0.988666 0.126374 0.386614 Li\n0.246077 0.380905 0.375815 Li\n0.753587 0.127958 0.119727 Li\n0.003114 0.373682 0.126763 Li\n0.982821 0.624763 0.392387 Li\n0.516826 0.624506 0.390129 Li\n0.497494 0.374420 0.126433 Li\n0.756513 0.618679 0.128589 Li\n0.243577 0.369504 0.874684 Li\n0.020628 0.874291 0.106994 Li\n0.484116 0.874592 0.110518 Li\n0.001427 0.633474 0.866611 Li\n0.246315 0.872296 0.365748 Li\n0.510472 0.126375 0.384307 Mn\n0.499345 0.629235 0.869565 Mn\n0.989647 0.875077 0.631515 Mn\n0.505516 0.877059 0.629684 Mn\n0.250441 0.126585 0.620245 As\n0.253531 0.128288 0.136257 As\n0.748443 0.372761 0.366061 As\n0.746920 0.378415 0.886838 As\n0.253436 0.620568 0.128837 As\n0.748426 0.872710 0.879260 As\n0.251651 0.625374 0.624248 As\n0.751323 0.877746 0.370992 As\n",
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"volume": 459.55315510659375,
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"formula_full": "Li17 Mn4 As8",
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"updated_at": "2021-11-28T01:38:43.840000Z",
"spacegroup": 1
},
{
"id": "mp-1289331",
"created_at": "2022-09-04T14:48:14.688994Z",
"structure_string": "Li3 V5 O12\n1.0\n-1.563321 1.406328 5.238156\n6.896053 -0.469562 -0.038541\n-1.200725 6.812992 0.038820\nLi V O\n3 5 12\ndirect\n0.750069 0.090868 0.091141 Li\n0.249738 0.285245 0.285553 Li\n0.749604 0.725226 0.725171 Li\n0.734275 0.180795 0.625238 V\n0.765645 0.625184 0.181114 V\n0.249870 0.927213 0.926895 V\n0.203116 0.385795 0.841458 V\n0.296066 0.841249 0.385573 V\n0.639810 0.017056 0.804456 O\n0.860299 0.803976 0.016681 O\n0.669024 0.029075 0.399307 O\n0.831289 0.399259 0.028872 O\n0.170555 0.203141 0.001594 O\n0.330106 0.001383 0.203217 O\n0.563506 0.369145 0.691256 O\n0.936166 0.690846 0.369405 O\n0.069742 0.292122 0.593818 O\n0.430450 0.593509 0.291941 O\n0.315184 0.652928 0.884664 O\n0.185485 0.885984 0.652643 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.2019827068873266,
"density_atomic": 0.08248911050475997,
"volume": 242.45624516518353,
"volume_molar": 7.300528182629025,
"formula_full": "Li3 V5 O12",
"formula_reduced": "Li3V5O12",
"formula_anonymous": "A3B5C12",
"energy": -159.41626516,
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"updated_at": "2021-11-28T01:38:33.964000Z",
"spacegroup": 5
},
{
"id": "mp-1813048",
"created_at": "2022-09-04T14:48:14.644413Z",
"structure_string": "Ba2 Mg3 Tl2 Cu4 O12\n1.0\n3.781917 0.000000 -0.348250\n-0.032068 3.781781 -0.348250\n0.026960 0.027189 21.002257\nBa Mg Tl Cu O\n2 3 2 4 12\ndirect\n0.153255 0.153255 0.306509 Ba\n0.846745 0.846745 0.693491 Ba\n0.072569 0.072569 0.145137 Mg\n0.927431 0.927431 0.854863 Mg\n0.000000 0.000000 0.000000 Mg\n0.721816 0.721816 0.443631 Tl\n0.278184 0.278184 0.556369 Tl\n0.535843 0.535843 0.071686 Cu\n0.396732 0.396732 0.793464 Cu\n0.603268 0.603268 0.206536 Cu\n0.464157 0.464157 0.928314 Cu\n0.397602 0.897602 0.795204 O\n0.533910 0.033910 0.067821 O\n0.227025 0.227025 0.454049 O\n0.966090 0.466090 0.932179 O\n0.772975 0.772975 0.545951 O\n0.102398 0.602398 0.204796 O\n0.602398 0.102398 0.204796 O\n0.327870 0.327870 0.655740 O\n0.897602 0.397602 0.795204 O\n0.033910 0.533910 0.067821 O\n0.466090 0.966090 0.932179 O\n0.672130 0.672130 0.344260 O\n",
"nsites": 23,
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"elements": [
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"Mg",
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"O"
],
"chemical_system": "Ba-Cu-Mg-O-Tl",
"density": 6.6460069014099625,
"density_atomic": 0.07655084043368103,
"volume": 300.4539188557413,
"volume_molar": 7.866851266273444,
"formula_full": "Ba2 Mg3 Tl2 Cu4 O12",
"formula_reduced": "Ba2Mg3Tl2(CuO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -129.58067599999998,
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"energy_uncorrected": -121.336676,
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"updated_at": "2021-11-28T01:38:47.398000Z",
"spacegroup": 139
},
{
"id": "mp-1186780",
"created_at": "2022-09-04T14:48:14.648293Z",
"structure_string": "Sr2 Yb6\n1.0\n3.982399 -6.897718 0.000000\n3.982399 6.897718 0.000000\n0.000000 0.000000 6.484718\nSr Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.164176 0.328351 0.250000 Yb\n0.671649 0.835824 0.250000 Yb\n0.164176 0.835824 0.250000 Yb\n0.835824 0.671649 0.750000 Yb\n0.328351 0.164176 0.750000 Yb\n0.835824 0.164176 0.750000 Yb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Sr-Yb",
"density": 5.656013334284082,
"density_atomic": 0.022455291196404742,
"volume": 356.2634717148918,
"volume_molar": 26.818359678916963,
"formula_full": "Sr2 Yb6",
"formula_reduced": "SrYb3",
"formula_anonymous": "AB3",
"energy": -12.23040256,
"energy_per_atom": -1.52880032,
"energy_above_hull": null,
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"energy_uncorrected": -12.23040256,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.745000Z",
"spacegroup": 194
},
{
"id": "mp-1209737",
"created_at": "2022-09-04T14:48:14.650301Z",
"structure_string": "Pr2 Ge6 Au1\n1.0\n0.000000 4.211736 0.000000\n4.233869 0.000000 0.000000\n0.000000 -2.105868 -11.272148\nPr Ge Au\n2 6 1\ndirect\n0.116762 0.500000 0.233525 Pr\n0.779430 0.500000 0.558860 Pr\n0.234450 0.000000 0.468899 Ge\n0.381540 0.500000 0.763080 Ge\n0.670552 0.000000 0.341104 Ge\n0.991985 0.000000 0.983970 Ge\n0.492390 0.500000 0.984779 Ge\n0.880830 0.000000 0.761660 Ge\n0.559061 0.000000 0.118123 Au\n",
"nsites": 9,
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"elements": [
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"Ge",
"Au"
],
"chemical_system": "Au-Ge-Pr",
"density": 7.555886736463423,
"density_atomic": 0.04477517272046776,
"volume": 201.00424974767085,
"volume_molar": 13.449732059318539,
"formula_full": "Pr2 Ge6 Au1",
"formula_reduced": "Pr2Ge6Au",
"formula_anonymous": "AB2C6",
"energy": -44.28731433,
"energy_per_atom": -4.9208127033333335,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:39.513000Z",
"spacegroup": 38
},
{
"id": "mp-1206506",
"created_at": "2022-09-04T14:48:14.651425Z",
"structure_string": "Eu2 O4\n1.0\n0.000000 -3.911938 0.000000\n-3.841985 0.000000 0.602009\n-0.883001 0.000000 -5.401398\nEu O\n2 4\ndirect\n0.750000 0.250506 0.748613 Eu\n0.250000 0.749494 0.251387 Eu\n0.750000 0.747677 0.497837 O\n0.250000 0.252323 0.502163 O\n0.750000 0.751041 0.996127 O\n0.250000 0.248959 0.003873 O\n",
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"elements": [
"Eu",
"O"
],
"chemical_system": "Eu-O",
"density": 7.3378821725631305,
"density_atomic": 0.07206308993786921,
"volume": 83.26037650027266,
"volume_molar": 8.356761783587302,
"formula_full": "Eu2 O4",
"formula_reduced": "EuO2",
"formula_anonymous": "AB2",
"energy": -56.22119068,
"energy_per_atom": -9.370198446666667,
"energy_above_hull": null,
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"energy_uncorrected": -53.47319068,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:40:10.174000Z",
"spacegroup": 225
},
{
"id": "mp-1174767",
"created_at": "2022-09-04T14:48:14.660024Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.966278 0.094455 -0.297399\n-0.529439 5.889136 0.758599\n0.087878 -0.067403 14.316719\nLi Mn Co O\n8 2 4 14\ndirect\n0.999407 0.499689 0.996811 Li\n0.570402 0.216815 0.145706 Li\n0.149068 0.938357 0.294109 Li\n0.428514 0.784683 0.854125 Li\n0.854723 0.072379 0.712433 Li\n0.282009 0.351250 0.565858 Li\n0.724270 0.628092 0.431452 Li\n0.700805 0.155755 0.431282 Li\n0.999403 0.004405 0.998692 Mn\n0.583280 0.706594 0.144756 Mn\n0.149913 0.418639 0.291770 Co\n0.276580 0.867205 0.565098 Co\n0.856796 0.571831 0.711369 Co\n0.424747 0.290872 0.854365 Co\n0.464447 0.249934 0.991909 O\n0.044183 0.956311 0.140397 O\n0.661508 0.644091 0.283827 O\n0.894430 0.529564 0.847594 O\n0.322333 0.810235 0.701889 O\n0.753167 0.087177 0.571914 O\n0.202769 0.398026 0.417735 O\n0.537891 0.754223 0.005463 O\n0.110134 0.467051 0.152991 O\n0.628403 0.212548 0.288410 O\n0.958931 0.047951 0.860120 O\n0.386706 0.333991 0.720154 O\n0.813659 0.617865 0.577690 O\n0.221519 0.884464 0.442080 O\n",
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],
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"density_atomic": 0.11150344006491729,
"volume": 251.11332873405883,
"volume_molar": 5.400856472673768,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.10998724,
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"updated_at": "2021-11-28T01:38:41.391000Z",
"spacegroup": 1
},
{
"id": "mp-1387694",
"created_at": "2022-09-04T14:48:14.659164Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n2.912490 5.473629 0.000000\n-2.912490 5.473629 0.000000\n0.000000 1.642984 4.649799\nCa Ni O\n2 3 8\ndirect\n0.721736 0.721736 0.337350 Ca\n0.278264 0.278264 0.662650 Ca\n0.000000 0.000000 0.500000 Ni\n0.747438 0.252562 0.000000 Ni\n0.252562 0.747438 0.000000 Ni\n0.399305 0.399305 0.961919 O\n0.600695 0.600695 0.038081 O\n0.906157 0.906157 0.900010 O\n0.093843 0.093843 0.099990 O\n0.320466 0.878580 0.611721 O\n0.878580 0.320466 0.611721 O\n0.121420 0.679534 0.388279 O\n0.679534 0.121420 0.388279 O\n",
"nsites": 13,
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],
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"density": 4.303660207260158,
"density_atomic": 0.08768784078650069,
"volume": 148.25316581408305,
"volume_molar": 6.867703328061754,
"formula_full": "Ca2 Ni3 O8",
"formula_reduced": "Ca2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -81.42252825,
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"updated_at": "2021-11-28T01:38:41.788000Z",
"spacegroup": 12
},
{
"id": "mp-1198721",
"created_at": "2022-09-04T14:48:14.664859Z",
"structure_string": "Rb4 Mo6 Se2 O24\n1.0\n3.694021 -6.398231 0.000000\n3.694021 6.398231 0.000000\n0.000000 0.000000 12.361479\nRb Mo Se O\n4 6 2 24\ndirect\n0.333333 0.666667 0.943960 Rb\n0.666667 0.333333 0.443960 Rb\n0.666667 0.333333 0.065654 Rb\n0.333333 0.666667 0.565654 Rb\n0.800543 0.140101 0.730515 Mo\n0.859899 0.660442 0.730515 Mo\n0.339558 0.199457 0.730515 Mo\n0.199457 0.859899 0.230515 Mo\n0.140101 0.339558 0.230515 Mo\n0.660442 0.800543 0.230515 Mo\n0.000000 0.000000 0.501502 Se\n0.000000 0.000000 0.001502 Se\n0.794528 0.200810 0.866163 O\n0.799190 0.593718 0.866163 O\n0.406282 0.205472 0.866163 O\n0.205472 0.799190 0.366163 O\n0.200810 0.406282 0.366163 O\n0.593718 0.794528 0.366163 O\n0.880869 0.127882 0.560516 O\n0.872118 0.752988 0.560516 O\n0.247012 0.119131 0.560516 O\n0.119131 0.872118 0.060516 O\n0.127882 0.247012 0.060516 O\n0.752988 0.880869 0.060516 O\n0.539220 0.086129 0.683952 O\n0.913871 0.453090 0.683952 O\n0.546910 0.460780 0.683952 O\n0.460780 0.913871 0.183952 O\n0.086129 0.546910 0.183952 O\n0.453090 0.539220 0.183952 O\n0.748068 0.870540 0.743940 O\n0.129460 0.877529 0.743940 O\n0.122471 0.251932 0.743940 O\n0.251932 0.129460 0.243940 O\n0.870540 0.122471 0.243940 O\n0.877529 0.748068 0.243940 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"density": 4.147331325194375,
"density_atomic": 0.06160880626995132,
"volume": 584.3320489324009,
"volume_molar": 9.774805136805904,
"formula_full": "Rb4 Mo6 Se2 O24",
"formula_reduced": "Rb2Mo3SeO12",
"formula_anonymous": "AB2C3D12",
"energy": -265.19189662,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:41.449000Z",
"spacegroup": 173
},
{
"id": "mp-20950",
"created_at": "2022-09-04T14:48:14.677540Z",
"structure_string": "Nd1 Si2 Pt2\n1.0\n-2.125776 2.125776 4.993281\n2.125776 -2.125776 4.993281\n2.125776 2.125776 -4.993281\nNd Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.620112 0.620112 0.000000 Si\n0.379888 0.379888 0.000000 Si\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:38:45.361000Z",
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{
"id": "mp-1030154",
"created_at": "2022-09-04T14:48:14.686615Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699339 -2.943342 0.000000\n1.699339 2.943342 0.000000\n0.000000 0.000000 38.698663\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.330486 Te\n0.333333 0.666667 0.705902 Te\n0.333333 0.666667 0.233142 Te\n0.333333 0.666667 0.609127 Te\n0.333333 0.666667 0.093911 Mo\n0.333333 0.666667 0.469664 Mo\n0.666667 0.333333 0.657543 Mo\n0.666667 0.333333 0.281820 W\n0.666667 0.333333 0.051296 Se\n0.666667 0.333333 0.136527 Se\n0.666667 0.333333 0.430805 S\n0.666667 0.333333 0.508527 S\n",
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],
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"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
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"updated_at": "2021-11-28T01:38:37.193000Z",
"spacegroup": 156
},
{
"id": "mp-1008483",
"created_at": "2022-09-04T14:48:14.770134Z",
"structure_string": "Cd2 N2\n1.0\n1.673386 -2.898390 0.000000\n1.673386 2.898390 0.000000\n0.000000 0.000000 5.867336\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"elements": [
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],
"chemical_system": "Cd-N",
"density": 7.3767160897126125,
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"formula_full": "Cd2 N2",
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"updated_at": "2021-11-28T01:39:58.224000Z",
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}
]
}