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{
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"results": [
{
"id": "mp-972384",
"created_at": "2022-09-04T14:39:14.745530Z",
"structure_string": "V4 Se4 O22\n1.0\n2.845232 7.851335 0.000000\n-2.845232 7.851335 0.000000\n0.000000 3.764150 9.001175\nV Se O\n4 4 22\ndirect\n0.198096 0.045219 0.710480 V\n0.954781 0.801904 0.789520 V\n0.801904 0.954781 0.289520 V\n0.045219 0.198096 0.210480 V\n0.764117 0.528615 0.906285 Se\n0.471385 0.235883 0.593715 Se\n0.235883 0.471385 0.093715 Se\n0.528615 0.764117 0.406285 Se\n0.903575 0.096425 0.250000 O\n0.096425 0.903575 0.750000 O\n0.046023 0.270109 0.578644 O\n0.729891 0.953977 0.921356 O\n0.953977 0.729891 0.421356 O\n0.270109 0.046023 0.078644 O\n0.778770 0.514225 0.079599 O\n0.485775 0.221230 0.420401 O\n0.221230 0.485775 0.920401 O\n0.514225 0.778770 0.579599 O\n0.956499 0.228000 0.883870 O\n0.772000 0.043501 0.616130 O\n0.043501 0.772000 0.116130 O\n0.228000 0.956499 0.383870 O\n0.889459 0.620823 0.776413 O\n0.379177 0.110541 0.723587 O\n0.110541 0.379177 0.223587 O\n0.620823 0.889459 0.276413 O\n0.472884 0.708879 0.889561 O\n0.291121 0.527116 0.610439 O\n0.527116 0.291121 0.110439 O\n0.708879 0.472884 0.389561 O\n",
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],
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"density_atomic": 0.07459863159853686,
"volume": 402.1521488684841,
"volume_molar": 8.07272282474162,
"formula_full": "V4 Se4 O22",
"formula_reduced": "V2Se2O11",
"formula_anonymous": "A2B2C11",
"energy": -206.45107357,
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"updated_at": "2021-11-28T01:34:43.077000Z",
"spacegroup": 15
},
{
"id": "mp-1219749",
"created_at": "2022-09-04T14:39:14.747847Z",
"structure_string": "Rb6 Na2 U2 C6 O23\n1.0\n0.000524 -0.000646 -8.560867\n-4.814377 -8.341073 -0.000326\n-4.817167 8.342679 0.000900\nRb Na U C O\n6 2 2 6 23\ndirect\n0.999147 0.281043 0.000356 Rb\n0.998990 0.719292 0.718846 Rb\n0.999004 0.999543 0.280827 Rb\n0.499797 0.282740 0.000406 Rb\n0.499932 0.717644 0.717105 Rb\n0.499840 0.999535 0.282465 Rb\n0.750180 0.332962 0.666396 Na\n0.249768 0.666764 0.333338 Na\n0.750019 0.666781 0.333485 U\n0.249963 0.333318 0.666657 U\n0.749648 0.986554 0.615648 C\n0.749645 0.629194 0.013469 C\n0.749660 0.384297 0.370875 C\n0.250020 0.370518 0.384549 C\n0.250049 0.615581 0.986005 C\n0.250049 0.013760 0.629337 C\n0.749497 0.853878 0.623822 O\n0.749464 0.770166 0.146109 O\n0.749521 0.375960 0.230010 O\n0.250011 0.230315 0.376881 O\n0.250127 0.623270 0.853541 O\n0.250108 0.146425 0.769486 O\n0.749474 0.125179 0.737623 O\n0.749492 0.612415 0.874936 O\n0.749449 0.262361 0.387571 O\n0.249952 0.386984 0.262164 O\n0.249919 0.738025 0.124879 O\n0.249931 0.874964 0.612988 O\n0.965757 0.666732 0.333279 O\n0.534218 0.666743 0.333227 O\n0.465059 0.333327 0.666567 O\n0.034886 0.333370 0.666549 O\n0.749891 0.960353 0.467599 O\n0.749888 0.507351 0.039818 O\n0.749912 0.532468 0.492732 O\n0.250282 0.492909 0.531885 O\n0.250283 0.468200 0.961047 O\n0.250280 0.038685 0.506940 O\n0.204888 0.000595 0.000582 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Rb",
"Na",
"U",
"C",
"O"
],
"chemical_system": "C-Na-O-Rb-U",
"density": 3.5606779413321394,
"density_atomic": 0.056700544606451284,
"volume": 687.8240812445856,
"volume_molar": 10.620957526596335,
"formula_full": "Rb6 Na2 U2 C6 O23",
"formula_reduced": "Rb6Na2U2C6O23",
"formula_anonymous": "A2B2C6D6E23",
"energy": -291.5871086,
"energy_per_atom": -7.476592528205129,
"energy_above_hull": null,
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"band_gap": 0.1750999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.998000Z",
"spacegroup": 143
},
{
"id": "mp-1098079",
"created_at": "2022-09-04T14:39:14.760330Z",
"structure_string": "Cs1 Mg6 V1\n1.0\n3.916275 -5.191910 0.000000\n3.916275 5.191910 0.000000\n0.000000 0.000000 5.302851\nCs Mg V\n1 6 1\ndirect\n0.356917 0.643083 0.500000 Cs\n0.358382 0.148764 0.500000 Mg\n0.851236 0.641618 0.500000 Mg\n0.099850 0.308973 0.000000 Mg\n0.691027 0.900150 0.000000 Mg\n0.648898 0.351102 0.000000 Mg\n0.135067 0.864933 0.000000 Mg\n0.858628 0.141372 0.500000 V\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"V"
],
"chemical_system": "Cs-Mg-V",
"density": 2.5386213474871,
"density_atomic": 0.037097977297068964,
"volume": 215.6451802193556,
"volume_molar": 16.233070368706592,
"formula_full": "Cs1 Mg6 V1",
"formula_reduced": "CsMg6V",
"formula_anonymous": "ABC6",
"energy": -15.70718821,
"energy_per_atom": -1.96339852625,
"energy_above_hull": null,
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"energy_uncorrected": -15.70718821,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.725000Z",
"spacegroup": 38
},
{
"id": "mp-1187313",
"created_at": "2022-09-04T14:39:14.774506Z",
"structure_string": "Tb3 Tm1\n1.0\n-2.502977 2.502977 5.021892\n2.502977 -2.502977 5.021892\n2.502977 2.502977 -5.021892\nTb Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Tm"
],
"chemical_system": "Tb-Tm",
"density": 8.520119910035634,
"density_atomic": 0.031784758326773084,
"volume": 125.84648147633395,
"volume_molar": 18.946630640030392,
"formula_full": "Tb3 Tm1",
"formula_reduced": "Tb3Tm",
"formula_anonymous": "AB3",
"energy": -18.28559403,
"energy_per_atom": -4.5713985075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.28559403,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.208000Z",
"spacegroup": 139
},
{
"id": "mp-1210186",
"created_at": "2022-09-04T14:39:14.779138Z",
"structure_string": "Np2 Zn2 O6 F12\n1.0\n3.588688 5.873870 0.000000\n-3.588688 5.873870 0.000000\n0.000000 1.936720 8.966884\nNp Zn O F\n2 2 6 12\ndirect\n0.266830 0.733170 0.000000 Np\n0.481402 0.518598 0.500000 Np\n0.379559 0.143960 0.245556 Zn\n0.856040 0.620441 0.754444 Zn\n0.733292 0.266708 0.500000 O\n0.075192 0.272435 0.231498 O\n0.727565 0.924808 0.768502 O\n0.675428 0.947350 0.262346 O\n0.052650 0.324572 0.737654 O\n0.014259 0.985741 0.000000 O\n0.343061 0.857817 0.435392 F\n0.142183 0.656939 0.564608 F\n0.417019 0.386288 0.074604 F\n0.613712 0.582981 0.925396 F\n0.365627 0.317184 0.417078 F\n0.682816 0.634373 0.582922 F\n0.593782 0.553759 0.277786 F\n0.446241 0.406218 0.722214 F\n0.161209 0.702259 0.223184 F\n0.297741 0.838791 0.776816 F\n0.390951 0.928348 0.068915 F\n0.071652 0.609049 0.931085 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Np",
"Zn",
"O",
"F"
],
"chemical_system": "F-Np-O-Zn",
"density": 4.079787072742294,
"density_atomic": 0.05819572736196812,
"volume": 378.0346255174975,
"volume_molar": 10.348080577364808,
"formula_full": "Np2 Zn2 O6 F12",
"formula_reduced": "NpZn(OF2)3",
"formula_anonymous": "ABC3D6",
"energy": -128.54436135,
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"updated_at": "2021-11-28T01:34:39.902000Z",
"spacegroup": 5
},
{
"id": "mp-1196625",
"created_at": "2022-09-04T14:39:14.787266Z",
"structure_string": "K4 Co2 H24 Se4 O28\n1.0\n0.034279 0.000000 6.425888\n9.035222 0.000000 -2.272673\n0.000000 12.669031 0.000000\nK Co H Se O\n4 2 24 4 28\ndirect\n0.346783 0.629309 0.150149 K\n0.653217 0.870691 0.650149 K\n0.653217 0.370691 0.849851 K\n0.346783 0.129309 0.349851 K\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.314809 0.710731 0.412794 H\n0.685191 0.789269 0.912794 H\n0.685191 0.289269 0.587206 H\n0.314809 0.210731 0.087206 H\n0.095010 0.743627 0.372076 H\n0.904990 0.756373 0.872076 H\n0.904990 0.256373 0.627924 H\n0.095010 0.243627 0.127924 H\n0.925607 0.234353 0.398841 H\n0.074393 0.265647 0.898841 H\n0.074393 0.765647 0.601159 H\n0.925607 0.734353 0.101159 H\n0.001895 0.362128 0.314535 H\n0.998105 0.137872 0.814535 H\n0.998105 0.637872 0.685465 H\n0.001895 0.862128 0.185465 H\n0.321615 0.388516 0.560740 H\n0.678385 0.111484 0.060740 H\n0.678385 0.611484 0.439260 H\n0.321615 0.888516 0.939260 H\n0.328579 0.525855 0.637717 H\n0.671421 0.974145 0.137717 H\n0.671421 0.474145 0.362283 H\n0.328579 0.025855 0.862283 H\n0.730811 0.910399 0.358392 Se\n0.269189 0.589601 0.858392 Se\n0.269189 0.089601 0.641608 Se\n0.730811 0.410399 0.141608 Se\n0.569741 0.903621 0.253296 O\n0.430259 0.596379 0.753296 O\n0.430259 0.096379 0.746704 O\n0.569741 0.403621 0.246704 O\n0.754020 0.071151 0.421295 O\n0.245980 0.428849 0.921295 O\n0.245980 0.928849 0.578705 O\n0.754020 0.571151 0.078705 O\n0.611902 0.774961 0.441595 O\n0.388098 0.725039 0.941595 O\n0.388098 0.225039 0.558405 O\n0.611902 0.274961 0.058405 O\n0.972710 0.888320 0.320629 O\n0.027290 0.611680 0.820629 O\n0.027290 0.111680 0.679371 O\n0.972710 0.388320 0.179371 O\n0.168819 0.663634 0.387994 O\n0.831181 0.836366 0.887994 O\n0.831181 0.336366 0.612006 O\n0.168819 0.163634 0.112006 O\n0.027130 0.332757 0.388172 O\n0.972870 0.167243 0.888172 O\n0.972870 0.667243 0.611828 O\n0.027130 0.832757 0.111828 O\n0.283510 0.485916 0.566041 O\n0.716490 0.014084 0.066041 O\n0.716490 0.514084 0.433959 O\n0.283510 0.985916 0.933959 O\n",
"nsites": 62,
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"Co",
"H",
"Se",
"O"
],
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"density": 2.394901479700576,
"density_atomic": 0.08417709970494325,
"volume": 736.5423638652532,
"volume_molar": 7.154131920805956,
"formula_full": "K4 Co2 H24 Se4 O28",
"formula_reduced": "K2CoH12(SeO7)2",
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"energy": -339.4812641,
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"updated_at": "2021-11-28T01:34:26.737000Z",
"spacegroup": 14
},
{
"id": "mp-1080702",
"created_at": "2022-09-04T14:39:14.795184Z",
"structure_string": "Ba2 Cu4 Sb4\n1.0\n4.682993 0.000000 0.000000\n0.000000 4.682993 0.000000\n0.000000 0.000000 10.853969\nBa Cu Sb\n2 4 4\ndirect\n0.000000 0.500000 0.761229 Ba\n0.500000 0.000000 0.238771 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.369447 Cu\n0.500000 0.000000 0.630553 Cu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.125512 Sb\n0.500000 0.000000 0.874488 Sb\n",
"nsites": 10,
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],
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"density": 7.0868796674241565,
"density_atomic": 0.04201113413338898,
"volume": 238.03213615345723,
"volume_molar": 14.334630293196042,
"formula_full": "Ba2 Cu4 Sb4",
"formula_reduced": "Ba(CuSb)2",
"formula_anonymous": "AB2C2",
"energy": -42.17544095,
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"updated_at": "2021-11-28T01:34:37.533000Z",
"spacegroup": 129
},
{
"id": "mp-5461",
"created_at": "2022-09-04T14:39:14.796481Z",
"structure_string": "Rb3 Ta1 O8\n1.0\n-3.592872 3.592872 4.141476\n3.592872 -3.592872 4.141476\n3.592872 3.592872 -4.141476\nRb Ta O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n0.814834 0.814834 0.591888 O\n0.185166 0.777054 0.000000 O\n0.777054 0.185166 0.000000 O\n0.222946 0.222946 0.408112 O\n0.314918 0.314918 0.268817 O\n0.685082 0.953899 0.000000 O\n0.953899 0.685082 0.000000 O\n0.046101 0.046101 0.731183 O\n",
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"volume": 213.8447688280853,
"volume_molar": 10.73169415560325,
"formula_full": "Rb3 Ta1 O8",
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"formula_anonymous": "AB3C8",
"energy": -75.38677436,
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},
{
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