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{
"id": "mp-1201536",
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"structure_string": "K24 Sn8 Au42\n1.0\n8.551899 0.000000 0.000000\n0.000000 12.845836 0.000000\n0.000000 0.000000 18.669071\nK Sn Au\n24 8 42\ndirect\n0.604401 0.258219 0.330787 K\n0.604401 0.741781 0.330787 K\n0.604401 0.258219 0.669213 K\n0.604401 0.741781 0.669213 K\n0.395599 0.241781 0.169213 K\n0.395599 0.758219 0.169213 K\n0.395599 0.241781 0.830787 K\n0.395599 0.758219 0.830787 K\n0.825786 0.500000 0.323627 K\n0.825786 0.500000 0.676373 K\n0.174214 0.000000 0.176373 K\n0.174214 0.000000 0.823627 K\n0.121246 0.500000 0.837875 K\n0.121246 0.500000 0.162125 K\n0.878754 0.000000 0.662125 K\n0.878754 0.000000 0.337875 K\n0.328321 0.252220 0.500000 K\n0.328321 0.747780 0.500000 K\n0.671679 0.247780 0.000000 K\n0.671679 0.752220 0.000000 K\n0.888166 0.500000 0.000000 K\n0.111834 0.000000 0.500000 K\n0.040467 0.500000 0.500000 K\n0.959533 0.000000 0.000000 K\n0.567936 0.500000 0.866154 Sn\n0.567936 0.500000 0.133846 Sn\n0.432064 0.000000 0.633846 Sn\n0.432064 0.000000 0.366154 Sn\n0.758477 0.192953 0.500000 Sn\n0.758477 0.807047 0.500000 Sn\n0.241523 0.307047 0.000000 Sn\n0.241523 0.692953 0.000000 Sn\n0.420435 0.500000 0.417176 Au\n0.420435 0.500000 0.582824 Au\n0.579565 0.000000 0.082824 Au\n0.579565 0.000000 0.917176 Au\n0.192738 0.385296 0.334169 Au\n0.192738 0.614704 0.334169 Au\n0.192738 0.385296 0.665831 Au\n0.192738 0.614704 0.665831 Au\n0.807262 0.114704 0.165831 Au\n0.807262 0.885296 0.165831 Au\n0.807262 0.114704 0.834169 Au\n0.807262 0.885296 0.834169 Au\n0.432391 0.500000 0.264538 Au\n0.432391 0.500000 0.735462 Au\n0.567609 0.000000 0.235462 Au\n0.567609 0.000000 0.764538 Au\n0.648889 0.391032 0.500000 Au\n0.648889 0.608968 0.500000 Au\n0.351111 0.108968 0.000000 Au\n0.351111 0.891032 0.000000 Au\n0.764765 0.341533 0.835868 Au\n0.764765 0.658467 0.835868 Au\n0.764765 0.341533 0.164132 Au\n0.764765 0.658467 0.164132 Au\n0.235235 0.158467 0.664132 Au\n0.235235 0.841533 0.664132 Au\n0.235235 0.158467 0.335868 Au\n0.235235 0.841533 0.335868 Au\n0.000000 0.250000 0.250000 Au\n0.000000 0.750000 0.250000 Au\n0.000000 0.250000 0.750000 Au\n0.000000 0.750000 0.750000 Au\n0.971500 0.251439 0.401347 Au\n0.971500 0.748561 0.401347 Au\n0.971500 0.251439 0.598653 Au\n0.971500 0.748561 0.598653 Au\n0.028500 0.248561 0.098653 Au\n0.028500 0.751439 0.098653 Au\n0.028500 0.248561 0.901347 Au\n0.028500 0.751439 0.901347 Au\n0.398094 0.500000 0.000000 Au\n0.601906 0.000000 0.500000 Au\n",
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{
"id": "mp-767534",
"created_at": "2022-09-04T14:42:53.714667Z",
"structure_string": "Na4 Cu2 P2 C2 O14\n1.0\n6.440646 0.000000 0.000000\n0.000000 5.179148 0.000000\n0.000000 0.019328 9.021365\nNa Cu P C O\n4 2 2 2 14\ndirect\n0.506300 0.768655 0.757366 Na\n0.993700 0.768655 0.757366 Na\n0.493700 0.231345 0.242634 Na\n0.006300 0.231345 0.242634 Na\n0.250000 0.221429 0.643612 Cu\n0.750000 0.778571 0.356388 Cu\n0.750000 0.293573 0.574803 P\n0.250000 0.706427 0.425197 P\n0.250000 0.272130 0.925654 C\n0.750000 0.727870 0.074346 C\n0.750000 0.716172 0.934911 O\n0.250000 0.053507 0.855052 O\n0.250000 0.474124 0.840443 O\n0.940634 0.210388 0.668926 O\n0.559366 0.210388 0.668926 O\n0.250000 0.834577 0.579500 O\n0.750000 0.594424 0.554006 O\n0.250000 0.405576 0.445994 O\n0.750000 0.165423 0.420500 O\n0.440634 0.789612 0.331074 O\n0.059366 0.789612 0.331074 O\n0.750000 0.525876 0.159557 O\n0.750000 0.946493 0.144948 O\n0.250000 0.283828 0.065089 O\n",
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{
"id": "mp-1225720",
"created_at": "2022-09-04T14:42:53.715591Z",
"structure_string": "Dy6 V2 H6 O16\n1.0\n-5.392764 0.000000 1.509713\n0.032210 0.000000 -6.029946\n0.000000 -10.470101 0.000000\nDy V H O\n6 2 6 16\ndirect\n0.676933 0.305816 0.531422 Dy\n0.323067 0.694184 0.031422 Dy\n0.321813 0.701364 0.460586 Dy\n0.678187 0.298636 0.960586 Dy\n0.775800 0.779969 0.747504 Dy\n0.224200 0.220031 0.247504 Dy\n0.190338 0.456731 0.746045 V\n0.809662 0.543269 0.246045 V\n0.844777 0.907767 0.462651 H\n0.155223 0.092233 0.962651 H\n0.158217 0.099151 0.535955 H\n0.841783 0.900849 0.035955 H\n0.768284 0.165370 0.743212 H\n0.231716 0.834630 0.243212 H\n0.002347 0.591746 0.621414 O\n0.997653 0.408254 0.121414 O\n0.995401 0.411392 0.372260 O\n0.004599 0.588608 0.872260 O\n0.462150 0.539709 0.625722 O\n0.537850 0.460291 0.125722 O\n0.536589 0.466118 0.366457 O\n0.463411 0.533882 0.866456 O\n0.727613 0.940906 0.523966 O\n0.272387 0.059094 0.023966 O\n0.268255 0.065391 0.470596 O\n0.731745 0.934609 0.970596 O\n0.059195 0.161078 0.745263 O\n0.940805 0.838922 0.245263 O\n0.584270 0.118663 0.747046 O\n0.415730 0.881337 0.247046 O\n",
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"formula_full": "Dy6 V2 H6 O16",
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{
"id": "mp-22450",
"created_at": "2022-09-04T14:42:53.720806Z",
"structure_string": "Li4 Pb2 O6\n1.0\n4.709713 2.737895 0.000000\n-4.709713 2.737895 0.000000\n0.000000 1.931559 5.183878\nLi Pb O\n4 2 6\ndirect\n0.253809 0.746191 0.750000 Li\n0.746191 0.253809 0.250000 Li\n0.579849 0.420151 0.750000 Li\n0.420151 0.579849 0.250000 Li\n0.089623 0.910377 0.250000 Pb\n0.910377 0.089623 0.750000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.162238 0.321973 0.991526 O\n0.678027 0.837762 0.508474 O\n0.837762 0.678027 0.008474 O\n0.321973 0.162238 0.491526 O\n",
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{
"id": "mp-1203122",
"created_at": "2022-09-04T14:42:53.636266Z",
"structure_string": "Ce8 Zr4 S20\n1.0\n7.372031 0.000000 0.000000\n0.000000 7.954436 0.000000\n0.000000 0.000000 11.656252\nCe Zr S\n8 4 20\ndirect\n0.529035 0.498922 0.322561 Ce\n0.970965 0.001078 0.822561 Ce\n0.470965 0.998922 0.677439 Ce\n0.029035 0.501078 0.177439 Ce\n0.470965 0.501078 0.677439 Ce\n0.029035 0.998922 0.177439 Ce\n0.529035 0.001078 0.322561 Ce\n0.970965 0.498922 0.822561 Ce\n0.078460 0.750000 0.493307 Zr\n0.421540 0.750000 0.993307 Zr\n0.921540 0.250000 0.506693 Zr\n0.578460 0.250000 0.006693 Zr\n0.836994 0.962622 0.588165 S\n0.663006 0.537378 0.088165 S\n0.163006 0.462622 0.411835 S\n0.336994 0.037378 0.911835 S\n0.163006 0.037378 0.411835 S\n0.336994 0.462622 0.911835 S\n0.836994 0.537378 0.588165 S\n0.663006 0.962622 0.088165 S\n0.838900 0.750000 0.316779 S\n0.661100 0.750000 0.816779 S\n0.161100 0.250000 0.683221 S\n0.338900 0.250000 0.183221 S\n0.447383 0.750000 0.495992 S\n0.052617 0.750000 0.995992 S\n0.552617 0.250000 0.504008 S\n0.947383 0.250000 0.004008 S\n0.186278 0.750000 0.707605 S\n0.313722 0.750000 0.207605 S\n0.813722 0.250000 0.292395 S\n0.686278 0.250000 0.792395 S\n",
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{
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"structure_string": "K2 Li4 As2\n1.0\n4.476630 0.000000 0.000000\n0.000000 6.354770 0.000000\n0.000000 0.000000 6.712762\nK Li As\n2 4 2\ndirect\n0.500000 0.098761 0.500000 K\n0.000000 0.901239 0.000000 K\n0.000000 0.404400 0.195600 Li\n0.500000 0.595600 0.304400 Li\n0.500000 0.595600 0.695600 Li\n0.000000 0.404400 0.804400 Li\n0.000000 0.661835 0.500000 As\n0.500000 0.338165 0.000000 As\n",
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{
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{
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{
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{
"id": "mp-867954",
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"structure_string": "Mn3 V1 Ni2 P6 O24\n1.0\n8.469697 -0.084510 -0.059650\n4.277298 -7.444312 0.000000\n4.277298 -2.493347 -7.014344\nMn V Ni P O\n3 1 2 6 24\ndirect\n0.074428 0.641857 0.641857 Mn\n0.427572 0.857476 0.857476 Mn\n0.927046 0.357652 0.357652 Mn\n0.573119 0.142294 0.142294 V\n0.000119 0.999960 0.999960 Ni\n0.501831 0.499390 0.499390 Ni\n0.250034 0.249087 0.544062 P\n0.250034 0.956817 0.249087 P\n0.250034 0.544062 0.956817 P\n0.749806 0.457986 0.043241 P\n0.749806 0.043241 0.748966 P\n0.749806 0.748966 0.457986 P\n0.062828 0.114932 0.310272 O\n0.062828 0.511968 0.114932 O\n0.062828 0.310272 0.511968 O\n0.228598 0.086521 0.742442 O\n0.434126 0.180796 0.383482 O\n0.279935 0.409386 0.551590 O\n0.228598 0.942439 0.086521 O\n0.279935 0.759089 0.409386 O\n0.562924 0.617210 0.009547 O\n0.279935 0.551590 0.759089 O\n0.767090 0.258234 0.060963 O\n0.562924 0.009547 0.810318 O\n0.434126 0.001595 0.180796 O\n0.228598 0.742442 0.942439 O\n0.725678 0.441178 0.243403 O\n0.434126 0.383482 0.001595 O\n0.725678 0.243403 0.589741 O\n0.767090 0.060963 0.913713 O\n0.725678 0.589741 0.441178 O\n0.562924 0.810318 0.617210 O\n0.767090 0.913713 0.258234 O\n0.937610 0.688570 0.487891 O\n0.937610 0.487891 0.885929 O\n0.937610 0.885929 0.688570 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "Mn-Ni-O-P-V",
"density": 3.4197124350902652,
"density_atomic": 0.08210495686691828,
"volume": 438.46317413394945,
"volume_molar": 7.334685979752874,
"formula_full": "Mn3 V1 Ni2 P6 O24",
"formula_reduced": "Mn3VNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.63702143,
"energy_per_atom": -7.878806150833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.36302143,
"band_gap": 0.0473999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9971446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.433000Z",
"spacegroup": 146
},
{
"id": "mp-1228950",
"created_at": "2022-09-04T14:42:53.690308Z",
"structure_string": "Al1 Ga1 Cu2 Se4\n1.0\n-2.827045 2.827045 5.584655\n2.827045 -2.827045 5.584655\n2.827045 2.827045 -5.584655\nAl Ga Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.623636 0.628696 0.499710 Se\n0.128986 0.123926 0.500290 Se\n0.876074 0.376364 0.005059 Se\n0.371304 0.871014 0.994941 Se\n",
"nsites": 8,
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"elements": [
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"Ga",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-Ga-Se",
"density": 5.019132513402924,
"density_atomic": 0.04480930454066986,
"volume": 178.5343486583023,
"volume_molar": 13.43948722644017,
"formula_full": "Al1 Ga1 Cu2 Se4",
"formula_reduced": "AlGa(CuSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -35.24839519,
"energy_per_atom": -4.40604939875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.36039519,
"band_gap": 0.4356,
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"total_magnetization": 0.0018595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.487000Z",
"spacegroup": 82
},
{
"id": "mp-1095099",
"created_at": "2022-09-04T14:42:53.732172Z",
"structure_string": "Li1 Pt1 F6\n1.0\n4.842575 -2.520464 0.000000\n4.842575 2.520464 0.000000\n3.530723 0.000000 4.163803\nLi Pt F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n0.386125 0.093582 0.762188 F\n0.762188 0.386125 0.093582 F\n0.093582 0.762188 0.386125 F\n0.613875 0.906418 0.237812 F\n0.237812 0.613875 0.906418 F\n0.906418 0.237812 0.613875 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Pt",
"F"
],
"chemical_system": "F-Li-Pt",
"density": 5.162741105189653,
"density_atomic": 0.07870692824379591,
"volume": 101.6428944504082,
"volume_molar": 7.651347720427263,
"formula_full": "Li1 Pt1 F6",
"formula_reduced": "LiPtF6",
"formula_anonymous": "ABC6",
"energy": -35.622598069999995,
"energy_per_atom": -4.452824758749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -32.85059807,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.941000Z",
"spacegroup": 148
}
]
}