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{
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"results": [
{
"id": "mp-704959",
"created_at": "2022-09-04T14:46:30.931754Z",
"structure_string": "Cr4 P8 O28\n1.0\n8.207381 0.000000 0.000000\n0.000000 5.116669 0.000000\n0.000000 3.877729 13.121918\nCr P O\n4 8 28\ndirect\n0.651733 0.142644 0.632884 Cr\n0.348267 0.857356 0.367116 Cr\n0.848267 0.142644 0.132884 Cr\n0.151733 0.857356 0.867116 Cr\n0.044703 0.048302 0.686421 P\n0.455297 0.048302 0.186421 P\n0.544703 0.951698 0.813579 P\n0.955297 0.951698 0.313579 P\n0.699182 0.765392 0.479395 P\n0.800818 0.765392 0.979395 P\n0.300818 0.234608 0.520605 P\n0.199182 0.234608 0.020605 P\n0.828873 0.027814 0.009604 O\n0.871909 0.800202 0.418832 O\n0.371909 0.199798 0.081168 O\n0.369361 0.992020 0.840434 O\n0.128091 0.199798 0.581168 O\n0.631846 0.226972 0.762387 O\n0.229822 0.485558 0.932523 O\n0.130639 0.992020 0.340434 O\n0.171127 0.972186 0.990396 O\n0.567878 0.730665 0.404234 O\n0.935494 0.805581 0.229761 O\n0.868154 0.226972 0.262387 O\n0.368154 0.773028 0.237613 O\n0.435494 0.194419 0.270239 O\n0.270178 0.485558 0.432523 O\n0.628091 0.800202 0.918832 O\n0.770178 0.514442 0.067477 O\n0.932122 0.730665 0.904234 O\n0.067878 0.269335 0.095766 O\n0.671127 0.027814 0.509604 O\n0.564506 0.805581 0.729761 O\n0.729822 0.514442 0.567477 O\n0.064506 0.194419 0.770239 O\n0.630639 0.007980 0.159566 O\n0.328873 0.972186 0.490396 O\n0.432122 0.269335 0.595766 O\n0.131846 0.773028 0.737613 O\n0.869361 0.007980 0.659566 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
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"density": 2.7234027324543275,
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"formula_full": "Cr4 P8 O28",
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"updated_at": "2021-11-28T01:37:31.589000Z",
"spacegroup": 14
},
{
"id": "mp-560887",
"created_at": "2022-09-04T14:46:30.940150Z",
"structure_string": "Zn8 Ga8 N8 O8\n1.0\n6.530301 0.000000 0.000000\n-3.250025 -5.663603 0.000000\n-0.023609 0.010566 -10.570809\nZn Ga N O\n8 8 8 8\ndirect\n0.671117 0.843707 0.261692 Zn\n0.167195 0.833118 0.262086 Zn\n0.838523 0.661132 0.510367 Zn\n0.156712 0.328502 0.264558 Zn\n0.827216 0.654616 0.998826 Zn\n0.333610 0.168171 0.510963 Zn\n0.661352 0.839809 0.746844 Zn\n0.322102 0.660612 0.506335 Zn\n0.334159 0.669603 0.992050 Ga\n0.670231 0.326144 0.252557 Ga\n0.346112 0.171420 0.994914 Ga\n0.665167 0.323728 0.743937 Ga\n0.163028 0.332525 0.745296 Ga\n0.175016 0.835788 0.741492 Ga\n0.825221 0.171746 0.993950 Ga\n0.838390 0.177468 0.503156 Ga\n0.828093 0.171518 0.316951 N\n0.167695 0.835885 0.563611 N\n0.668784 0.327665 0.565058 N\n0.323295 0.660296 0.813862 N\n0.839071 0.175416 0.815474 N\n0.157443 0.327383 0.564492 N\n0.661572 0.323658 0.066347 N\n0.332973 0.167072 0.814012 N\n0.335220 0.665434 0.303451 O\n0.179733 0.840797 0.056698 O\n0.673331 0.846008 0.555602 O\n0.346407 0.174821 0.301267 O\n0.168210 0.333706 0.054447 O\n0.839122 0.660718 0.808358 O\n0.659526 0.839205 0.054196 O\n0.824371 0.652329 0.301166 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Zn",
"density": 5.611153369747245,
"density_atomic": 0.081849447051271,
"volume": 390.9617126668553,
"volume_molar": 7.357582704532742,
"formula_full": "Zn8 Ga8 N8 O8",
"formula_reduced": "ZnGaNO",
"formula_anonymous": "ABCD",
"energy": -177.44227752,
"energy_per_atom": -5.5450711725,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.05827752,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:39.613000Z",
"spacegroup": 1
},
{
"id": "mp-1217877",
"created_at": "2022-09-04T14:46:31.037405Z",
"structure_string": "Tb14 P24 Ir33\n1.0\n1.974591 11.874409 0.000000\n-1.974591 11.874409 0.000000\n0.000000 9.979492 24.896522\nTb P Ir\n14 24 33\ndirect\n0.580958 0.580958 0.372678 Tb\n0.582884 0.582884 0.872605 Tb\n0.417007 0.417007 0.127454 Tb\n0.417330 0.417330 0.627339 Tb\n0.770177 0.770177 0.346228 Tb\n0.766190 0.766190 0.844163 Tb\n0.234226 0.234226 0.155752 Tb\n0.234086 0.234086 0.655498 Tb\n0.498649 0.498649 0.251512 Tb\n0.499962 0.499962 0.749961 Tb\n0.631677 0.631677 0.001602 Tb\n0.633014 0.633014 0.501090 Tb\n0.369186 0.369186 0.496604 Tb\n0.368543 0.368543 0.998298 Tb\n0.633151 0.633151 0.211125 P\n0.633958 0.633958 0.710607 P\n0.366614 0.366614 0.289759 P\n0.366125 0.366125 0.789351 P\n0.114843 0.114843 0.084455 P\n0.115270 0.115270 0.584216 P\n0.882303 0.882303 0.413159 P\n0.885088 0.885088 0.915742 P\n0.985615 0.985615 0.165949 P\n0.985259 0.985259 0.665406 P\n0.011524 0.011524 0.337333 P\n0.014823 0.014823 0.834527 P\n0.766082 0.766082 0.058234 P\n0.766680 0.766680 0.557170 P\n0.239288 0.239288 0.441715 P\n0.233777 0.233777 0.941979 P\n0.938075 0.938075 0.037760 P\n0.938496 0.938496 0.536560 P\n0.063869 0.063869 0.461891 P\n0.061660 0.061660 0.962582 P\n0.811164 0.811164 0.189501 P\n0.811928 0.811928 0.689000 P\n0.188130 0.188130 0.310424 P\n0.188069 0.188069 0.810957 P\n0.779533 0.779533 0.462037 Ir\n0.780815 0.780815 0.963869 Ir\n0.219115 0.219115 0.036235 Ir\n0.220727 0.220727 0.537133 Ir\n0.090884 0.090884 0.175681 Ir\n0.090995 0.090995 0.675386 Ir\n0.905410 0.905410 0.321752 Ir\n0.908670 0.908670 0.824779 Ir\n0.448930 0.448930 0.373620 Ir\n0.458795 0.458795 0.869460 Ir\n0.541057 0.541057 0.130765 Ir\n0.541185 0.541185 0.630463 Ir\n0.166057 0.166057 0.403115 Ir\n0.161647 0.161647 0.903934 Ir\n0.838025 0.838025 0.096448 Ir\n0.838568 0.838568 0.595780 Ir\n0.110631 0.110631 0.273477 Ir\n0.111977 0.111977 0.771824 Ir\n0.888155 0.888155 0.226533 Ir\n0.888063 0.888063 0.728009 Ir\n0.705463 0.705463 0.257059 Ir\n0.704555 0.704555 0.757494 Ir\n0.296461 0.296461 0.243629 Ir\n0.295236 0.295236 0.742877 Ir\n0.500239 0.500239 0.999838 Ir\n0.501529 0.501529 0.499069 Ir\n0.974223 0.974223 0.436586 Ir\n0.972882 0.972882 0.937882 Ir\n0.027167 0.027167 0.062094 Ir\n0.027093 0.027093 0.562054 Ir\n0.334377 0.334377 0.887119 Ir\n0.665369 0.665369 0.113197 Ir\n0.665609 0.665609 0.612992 Ir\n",
"nsites": 71,
"nelements": 3,
"elements": [
"Tb",
"P",
"Ir"
],
"chemical_system": "Ir-P-Tb",
"density": 13.243728445233678,
"density_atomic": 0.060813572252814516,
"volume": 1167.5025388220645,
"volume_molar": 9.90262623442794,
"formula_full": "Tb14 P24 Ir33",
"formula_reduced": "Tb14(P8Ir11)3",
"formula_anonymous": "A14B24C33",
"energy": -556.33573497,
"energy_per_atom": -7.835714577042253,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -556.33573497,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.228000Z",
"spacegroup": 8
},
{
"id": "mp-1221708",
"created_at": "2022-09-04T14:46:31.044816Z",
"structure_string": "Mn5 Al2 V1\n1.0\n-2.899439 0.000505 -2.886423\n0.000505 -2.899439 2.886423\n-2.895664 2.895664 5.768494\nMn Al V\n5 2 1\ndirect\n0.749611 0.250389 0.248428 Mn\n0.250395 0.749605 0.751755 Mn\n0.000389 0.999611 0.001572 Mn\n0.499605 0.500395 0.498245 Mn\n0.375000 0.625000 0.125000 Mn\n0.124450 0.875550 0.372668 Al\n0.625550 0.374450 0.877332 Al\n0.875000 0.125000 0.625000 V\n",
"nsites": 8,
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"elements": [
"Mn",
"Al",
"V"
],
"chemical_system": "Al-Mn-V",
"density": 6.5013852961884435,
"density_atomic": 0.08251379033697692,
"volume": 96.95349065082226,
"volume_molar": 7.298344598407446,
"formula_full": "Mn5 Al2 V1",
"formula_reduced": "Mn5Al2V",
"formula_anonymous": "AB2C5",
"energy": -63.94968461,
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"updated_at": "2021-11-28T01:37:35.342000Z",
"spacegroup": 166
},
{
"id": "mp-756587",
"created_at": "2022-09-04T14:46:32.723555Z",
"structure_string": "Ti8 O16\n1.0\n2.973534 -5.150311 0.000000\n2.973534 5.150311 0.000000\n0.000000 0.000000 9.068326\nTi O\n8 16\ndirect\n0.168011 0.831989 0.211176 Ti\n0.663978 0.831989 0.211176 Ti\n0.336022 0.168011 0.711176 Ti\n0.831989 0.168011 0.711176 Ti\n0.333333 0.666667 0.489720 Ti\n0.168011 0.336022 0.211176 Ti\n0.666667 0.333333 0.989720 Ti\n0.831989 0.663978 0.711176 Ti\n0.171042 0.828958 0.602691 O\n0.047648 0.523824 0.338231 O\n0.333333 0.666667 0.098871 O\n0.000000 0.000000 0.312965 O\n0.000000 0.000000 0.812965 O\n0.171042 0.342084 0.602691 O\n0.476176 0.952352 0.338231 O\n0.476176 0.523824 0.338231 O\n0.342084 0.171042 0.102691 O\n0.657916 0.828958 0.602691 O\n0.523824 0.476176 0.838231 O\n0.523824 0.047648 0.838231 O\n0.666667 0.333333 0.598871 O\n0.828958 0.657916 0.102691 O\n0.952352 0.476176 0.838231 O\n0.828958 0.171042 0.102691 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 3.8197632625774283,
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"volume": 277.7560217609407,
"volume_molar": 6.9695244165917005,
"formula_full": "Ti8 O16",
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"energy": -223.69364059,
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"updated_at": "2021-11-28T01:37:30.821000Z",
"spacegroup": 186
},
{
"id": "mp-694996",
"created_at": "2022-09-04T14:46:32.728797Z",
"structure_string": "Rb2 Ni2 W2 O6 F6\n1.0\n-2.022468 -6.011208 3.708470\n6.323353 -0.067927 3.741787\n-6.348225 0.149336 3.785666\nRb Ni W O F\n2 2 2 6 6\ndirect\n0.637516 0.137280 0.749916 Rb\n0.362645 0.862610 0.250053 Rb\n0.999748 0.500239 0.000626 Ni\n0.000049 0.499671 0.499228 Ni\n0.999985 0.999911 0.999925 W\n0.499865 0.499918 0.500043 W\n0.303960 0.803914 0.749970 O\n0.695974 0.196043 0.250081 O\n0.310678 0.433388 0.397828 O\n0.933470 0.810852 0.102269 O\n0.689266 0.566623 0.601948 O\n0.066493 0.189389 0.898173 O\n0.079650 0.579403 0.249847 F\n0.920727 0.420925 0.750068 F\n0.921180 0.845314 0.753980 F\n0.654555 0.578822 0.254186 F\n0.345404 0.421140 0.745972 F\n0.078835 0.154558 0.245886 F\n",
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"updated_at": "2021-11-28T01:37:30.642000Z",
"spacegroup": 15
},
{
"id": "mp-1368283",
"created_at": "2022-09-04T14:46:32.740916Z",
"structure_string": "Ca2 Ti4 S10\n1.0\n4.276225 0.000000 0.000000\n0.000000 6.063958 0.000000\n0.000000 0.000000 14.507536\nCa Ti S\n2 4 10\ndirect\n0.500000 0.128113 0.000000 Ca\n0.000000 0.871887 0.500000 Ca\n0.000000 0.601660 0.846663 Ti\n0.500000 0.398340 0.653337 Ti\n0.500000 0.398340 0.346663 Ti\n0.000000 0.601660 0.153337 Ti\n0.500000 0.538499 0.500000 S\n0.000000 0.461501 0.000000 S\n0.500000 0.425722 0.824866 S\n0.000000 0.574278 0.675134 S\n0.500000 0.425722 0.175134 S\n0.000000 0.574278 0.324866 S\n0.000000 0.951231 0.123953 S\n0.500000 0.048769 0.376047 S\n0.500000 0.048769 0.623953 S\n0.000000 0.951231 0.876047 S\n",
"nsites": 16,
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"elements": [
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"S"
],
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"density": 2.6143358348664805,
"density_atomic": 0.04253139161109572,
"volume": 376.1927224555209,
"volume_molar": 14.159284546967246,
"formula_full": "Ca2 Ti4 S10",
"formula_reduced": "CaTi2S5",
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"energy": -103.75289377,
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"updated_at": "2021-11-28T01:37:30.796000Z",
"spacegroup": 59
}
]
}