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{
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{
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"structure_string": "V4 O4\n1.0\n-3.592160 -2.550679 -0.018718\n1.785755 -2.558800 -3.110224\n-0.881870 -2.541328 4.659082\nV O\n4 4\ndirect\n0.498970 0.498970 0.000000 V\n0.751030 0.751029 0.500000 V\n0.998967 0.998968 0.000000 V\n0.251033 0.251033 0.500000 V\n0.751333 0.251327 0.499993 O\n0.998673 0.498667 0.999993 O\n0.251327 0.751333 0.500007 O\n0.498667 0.998672 0.000007 O\n",
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},
{
"id": "mp-22909",
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"structure_string": "Zn2 Cl4\n1.0\n-2.824064 2.824064 5.150436\n2.824064 -2.824064 5.150436\n2.824064 2.824064 -5.150436\nZn Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.375000 0.352427 0.477427 Cl\n0.647573 0.125000 0.022573 Cl\n0.102427 0.625000 0.977427 Cl\n0.875000 0.897573 0.522573 Cl\n",
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},
{
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"structure_string": "Cu4 Sn2 S6\n1.0\n5.797170 3.346741 0.000000\n-5.797170 3.346741 0.000000\n0.000000 2.265087 6.330159\nCu Sn S\n4 2 6\ndirect\n0.558203 0.395201 0.013552 Cu\n0.737361 0.241302 0.512017 Cu\n0.395201 0.558203 0.513552 Cu\n0.241302 0.737361 0.012017 Cu\n0.091210 0.906049 0.495626 Sn\n0.906049 0.091210 0.995626 Sn\n0.756261 0.939306 0.396659 S\n0.939306 0.756261 0.896659 S\n0.593212 0.116085 0.875923 S\n0.116085 0.593212 0.375923 S\n0.300928 0.470280 0.877224 S\n0.470280 0.300928 0.377224 S\n",
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"volume": 245.63076149803453,
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"formula_full": "Cu4 Sn2 S6",
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{
"id": "mp-9846",
"created_at": "2022-09-04T14:45:57.196301Z",
"structure_string": "Rb2 Ca2 Sb2\n1.0\n5.411582 0.000000 0.000000\n0.000000 5.411582 0.000000\n0.000000 0.000000 8.566403\nRb Ca Sb\n2 2 2\ndirect\n0.500000 0.000000 0.634976 Rb\n0.000000 0.500000 0.365024 Rb\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.804079 Sb\n0.500000 0.000000 0.195921 Sb\n",
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"density_atomic": 0.023916865524593565,
"volume": 250.8689942597301,
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"formula_full": "Rb2 Ca2 Sb2",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-2752",
"created_at": "2022-09-04T14:45:54.452388Z",
"structure_string": "Nb6 Au2\n1.0\n5.256336 0.000000 0.000000\n0.000000 5.256336 0.000000\n0.000000 0.000000 5.256336\nNb Au\n6 2\ndirect\n0.500000 0.250000 0.000000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
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],
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"volume": 145.22766553647008,
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"formula_full": "Nb6 Au2",
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},
{
"id": "mp-672285",
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"structure_string": "Cu1 C1 S1 N1\n1.0\n5.592610 -1.926710 0.000000\n5.592610 1.926710 0.000000\n4.928839 0.000000 3.270481\nCu C S N\n1 1 1 1\ndirect\n0.000101 0.000101 0.000101 Cu\n0.187545 0.187545 0.187545 C\n0.288861 0.288861 0.288861 S\n0.116173 0.116173 0.116173 N\n",
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{
"id": "mp-1199809",
"created_at": "2022-09-04T14:45:53.719597Z",
"structure_string": "Tl4 Co4 N24 Cl24\n1.0\n10.935436 0.000000 0.000000\n0.000000 10.935436 0.000000\n0.000000 0.000000 10.935436\nTl Co N Cl\n4 4 24 24\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.431978 0.584504 0.639229 N\n0.568022 0.084504 0.860771 N\n0.068022 0.415496 0.139229 N\n0.931978 0.915496 0.360771 N\n0.639229 0.431978 0.584504 N\n0.860771 0.568022 0.084504 N\n0.139229 0.068022 0.415496 N\n0.360771 0.931978 0.915496 N\n0.584504 0.639229 0.431978 N\n0.084504 0.860771 0.568022 N\n0.415496 0.139229 0.068022 N\n0.915496 0.360771 0.931978 N\n0.568022 0.415496 0.360771 N\n0.431978 0.915496 0.139229 N\n0.931978 0.584504 0.860771 N\n0.068022 0.084504 0.639229 N\n0.360771 0.568022 0.415496 N\n0.139229 0.431978 0.915496 N\n0.860771 0.931978 0.584504 N\n0.639229 0.068022 0.084504 N\n0.415496 0.360771 0.568022 N\n0.915496 0.139229 0.431978 N\n0.584504 0.860771 0.931978 N\n0.084504 0.639229 0.068022 N\n0.577506 0.681766 0.286445 Cl\n0.422494 0.181766 0.213555 Cl\n0.922494 0.318234 0.786445 Cl\n0.077506 0.818234 0.713555 Cl\n0.286445 0.577506 0.681766 Cl\n0.213555 0.422494 0.181766 Cl\n0.786445 0.922494 0.318234 Cl\n0.713555 0.077506 0.818234 Cl\n0.681766 0.286445 0.577506 Cl\n0.181766 0.213555 0.422494 Cl\n0.318234 0.786445 0.922494 Cl\n0.818234 0.713555 0.077506 Cl\n0.422494 0.318234 0.713555 Cl\n0.577506 0.818234 0.786445 Cl\n0.077506 0.681766 0.213555 Cl\n0.922494 0.181766 0.286445 Cl\n0.713555 0.422494 0.318234 Cl\n0.786445 0.577506 0.818234 Cl\n0.213555 0.077506 0.681766 Cl\n0.286445 0.922494 0.181766 Cl\n0.318234 0.713555 0.422494 Cl\n0.818234 0.786445 0.577506 Cl\n0.681766 0.213555 0.077506 Cl\n0.181766 0.286445 0.922494 Cl\n",
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{
"id": "mp-555568",
"created_at": "2022-09-04T14:45:53.778817Z",
"structure_string": "K8 Zn4 Si16 O40\n1.0\n7.173692 0.000000 0.000000\n0.000000 10.205822 0.000000\n0.000000 0.000000 14.256418\nK Zn Si O\n8 4 16 40\ndirect\n0.231326 0.401135 0.119285 K\n0.731326 0.098865 0.880715 K\n0.268674 0.598865 0.619285 K\n0.768674 0.901135 0.380715 K\n0.988777 0.675232 0.900612 K\n0.488777 0.824768 0.099388 K\n0.011223 0.175232 0.599388 K\n0.511223 0.324768 0.400612 K\n0.481650 0.806403 0.853468 Zn\n0.018350 0.193597 0.353468 Zn\n0.518350 0.306403 0.646532 Zn\n0.981650 0.693597 0.146532 Zn\n0.266173 0.940044 0.400871 Si\n0.766173 0.559956 0.599129 Si\n0.236315 0.344788 0.820800 Si\n0.531457 0.518285 0.921064 Si\n0.173683 0.902987 0.726842 Si\n0.468543 0.018285 0.578936 Si\n0.826317 0.402987 0.773158 Si\n0.673683 0.597013 0.273158 Si\n0.263685 0.655212 0.320800 Si\n0.031457 0.981715 0.078936 Si\n0.736315 0.155212 0.179200 Si\n0.326317 0.097013 0.226842 Si\n0.763685 0.844788 0.679200 Si\n0.968543 0.481715 0.421064 Si\n0.233827 0.059956 0.900871 Si\n0.733827 0.440044 0.099129 Si\n0.920544 0.574154 0.513386 O\n0.806889 0.508027 0.341772 O\n0.107384 0.004890 0.811043 O\n0.509679 0.134866 0.163157 O\n0.716121 0.847416 0.789050 O\n0.022316 0.829386 0.051865 O\n0.283879 0.347416 0.710950 O\n0.229447 0.227551 0.266825 O\n0.198135 0.790161 0.375289 O\n0.892616 0.504890 0.688957 O\n0.671222 0.966431 0.618307 O\n0.079456 0.074154 0.986614 O\n0.490321 0.634866 0.336843 O\n0.828778 0.033569 0.118307 O\n0.590520 0.468537 0.574800 O\n0.977684 0.329386 0.448135 O\n0.392616 0.995110 0.311043 O\n0.801865 0.290161 0.124711 O\n0.270553 0.772449 0.766825 O\n0.698135 0.709839 0.624711 O\n0.909480 0.531463 0.074800 O\n0.607384 0.495110 0.188957 O\n0.009679 0.365134 0.836843 O\n0.693111 0.491973 0.841772 O\n0.216121 0.652584 0.210950 O\n0.193111 0.008027 0.158228 O\n0.579456 0.425846 0.013386 O\n0.409480 0.968537 0.925200 O\n0.306889 0.991973 0.658228 O\n0.477684 0.170614 0.551865 O\n0.090520 0.031463 0.425200 O\n0.301865 0.209839 0.875289 O\n0.522316 0.670614 0.948135 O\n0.990321 0.865134 0.663157 O\n0.171222 0.533569 0.381693 O\n0.770553 0.727551 0.233175 O\n0.783879 0.152584 0.289050 O\n0.729447 0.272449 0.733175 O\n0.328778 0.466431 0.881693 O\n0.420544 0.925846 0.486614 O\n",
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{
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"structure_string": "Sn12 Ir8 Se12\n1.0\n6.434870 -6.427886 0.000000\n6.434870 6.427886 0.000000\n0.013961 0.000000 9.095332\nSn Ir Se\n12 8 12\ndirect\n0.500657 0.348943 0.168286 Sn\n0.168286 0.500657 0.348943 Sn\n0.348943 0.168286 0.500657 Sn\n0.499343 0.651057 0.831714 Sn\n0.831714 0.499343 0.651057 Sn\n0.651057 0.831714 0.499343 Sn\n0.998443 0.848197 0.332200 Sn\n0.332200 0.998443 0.848197 Sn\n0.848197 0.332200 0.998443 Sn\n0.001557 0.151803 0.667800 Sn\n0.667800 0.001557 0.151803 Sn\n0.151803 0.667800 0.001557 Sn\n0.245157 0.245157 0.245157 Ir\n0.754843 0.754843 0.754843 Ir\n0.244490 0.745526 0.744154 Ir\n0.744154 0.244490 0.745526 Ir\n0.745526 0.744154 0.244490 Ir\n0.755510 0.254474 0.255846 Ir\n0.255846 0.755510 0.254474 Ir\n0.254474 0.255846 0.755510 Ir\n0.653466 0.998678 0.851155 Se\n0.851155 0.653466 0.998678 Se\n0.998678 0.851155 0.653466 Se\n0.346534 0.001322 0.148845 Se\n0.148845 0.346534 0.001322 Se\n0.001322 0.148845 0.346534 Se\n0.152454 0.499775 0.650420 Se\n0.650420 0.152454 0.499775 Se\n0.499775 0.650420 0.152454 Se\n0.847546 0.500225 0.349580 Se\n0.349580 0.847546 0.500225 Se\n0.500225 0.349580 0.847546 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ir",
"Se"
],
"chemical_system": "Ir-Se-Sn",
"density": 8.628682288728612,
"density_atomic": 0.04252981395067135,
"volume": 752.413354949437,
"volume_molar": 14.159809791279226,
"formula_full": "Sn12 Ir8 Se12",
"formula_reduced": "Sn3Ir2Se3",
"formula_anonymous": "A2B3C3",
"energy": -181.33206592,
"energy_per_atom": -5.66662706,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -175.66806592,
"band_gap": 0.4375999999999997,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.288000Z",
"spacegroup": 148
},
{
"id": "mp-1194532",
"created_at": "2022-09-04T14:45:53.418814Z",
"structure_string": "Cd4 Ni12 Te6 Pb2 O36\n1.0\n4.745627 -8.219668 0.000000\n4.745627 8.219668 0.000000\n0.000000 0.000000 9.034251\nCd Ni Te Pb O\n4 12 6 2 36\ndirect\n0.333333 0.666667 0.435348 Cd\n0.666667 0.333333 0.935348 Cd\n0.666667 0.333333 0.564652 Cd\n0.333333 0.666667 0.064652 Cd\n0.357391 0.006958 0.588126 Ni\n0.649568 0.642609 0.588126 Ni\n0.993042 0.350432 0.588126 Ni\n0.642609 0.993042 0.088126 Ni\n0.350432 0.357391 0.088126 Ni\n0.006958 0.649568 0.088126 Ni\n0.642609 0.993042 0.411874 Ni\n0.350432 0.357391 0.411874 Ni\n0.006958 0.649568 0.411874 Ni\n0.357391 0.006958 0.911874 Ni\n0.649568 0.642609 0.911874 Ni\n0.993042 0.350432 0.911874 Ni\n0.664364 0.641492 0.250000 Te\n0.977128 0.335636 0.250000 Te\n0.358508 0.022872 0.250000 Te\n0.335636 0.358508 0.750000 Te\n0.022872 0.664364 0.750000 Te\n0.641492 0.977128 0.750000 Te\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.202383 0.898236 0.408089 O\n0.695853 0.797617 0.408089 O\n0.101764 0.304147 0.408089 O\n0.797617 0.101764 0.908089 O\n0.304147 0.202383 0.908089 O\n0.898236 0.695853 0.908089 O\n0.797617 0.101764 0.591911 O\n0.304147 0.202383 0.591911 O\n0.898236 0.695853 0.591911 O\n0.202383 0.898236 0.091911 O\n0.695853 0.797617 0.091911 O\n0.101764 0.304147 0.091911 O\n0.483513 0.876998 0.588871 O\n0.393485 0.516487 0.588871 O\n0.123002 0.606515 0.588871 O\n0.516487 0.123002 0.088871 O\n0.606515 0.483513 0.088871 O\n0.876998 0.393485 0.088871 O\n0.516487 0.123002 0.411129 O\n0.606515 0.483513 0.411129 O\n0.876998 0.393485 0.411129 O\n0.483513 0.876998 0.911129 O\n0.393485 0.516487 0.911129 O\n0.123002 0.606515 0.911129 O\n0.127443 0.580226 0.250000 O\n0.452783 0.872557 0.250000 O\n0.419774 0.547217 0.250000 O\n0.872557 0.419774 0.750000 O\n0.547217 0.127443 0.750000 O\n0.580226 0.452783 0.750000 O\n0.893198 0.707596 0.250000 O\n0.814398 0.106802 0.250000 O\n0.292404 0.185602 0.250000 O\n0.106802 0.292404 0.750000 O\n0.185602 0.893198 0.750000 O\n0.707596 0.814398 0.750000 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"Ni",
"Te",
"Pb",
"O"
],
"chemical_system": "Cd-Ni-O-Pb-Te",
"density": 6.855885955702322,
"density_atomic": 0.08512972405924855,
"volume": 704.8067013378455,
"volume_molar": 7.074075273412977,
"formula_full": "Cd4 Ni12 Te6 Pb2 O36",
"formula_reduced": "Cd2Ni6Te3PbO18",
"formula_anonymous": "AB2C3D6E18",
"energy": -363.96526586,
"energy_per_atom": -6.066087764333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.74126586,
"band_gap": 1.5835999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.680000Z",
"spacegroup": 176
},
{
"id": "mp-27953",
"created_at": "2022-09-04T14:45:57.198535Z",
"structure_string": "Mo4 N2\n1.0\n-2.131359 2.131359 4.043818\n2.131359 -2.131359 4.043818\n2.131359 2.131359 -4.043818\nMo N\n4 2\ndirect\n0.989801 0.489801 0.500000 Mo\n0.239801 0.239801 0.000000 Mo\n0.510199 0.010199 0.500000 Mo\n0.760199 0.760199 0.000000 Mo\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 9.305561399905502,
"density_atomic": 0.08165568823107991,
"volume": 73.47926555980298,
"volume_molar": 7.375041335709229,
"formula_full": "Mo4 N2",
"formula_reduced": "Mo2N",
"formula_anonymous": "AB2",
"energy": -62.21965639,
"energy_per_atom": -10.369942731666667,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.49765639,
"band_gap": 0.0,
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"total_magnetization": 1.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.006000Z",
"spacegroup": 141
}
]
}