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{
"id": "mp-1025715",
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"structure_string": "Te2 Mo1 W2 S4\n1.0\n1.647781 -2.854041 0.000000\n1.647781 2.854041 0.000000\n0.000000 0.000000 30.587433\nTe Mo W S\n2 1 2 4\ndirect\n0.333333 0.666667 0.062717 Te\n0.333333 0.666667 0.937283 Te\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.768615 W\n0.333333 0.666667 0.231385 W\n0.666667 0.333333 0.718347 S\n0.666667 0.333333 0.181084 S\n0.666667 0.333333 0.818916 S\n0.666667 0.333333 0.281653 S\n",
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{
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"structure_string": "Yb12 S18\n1.0\n3.693161 -6.395258 0.000000\n3.693161 6.395258 0.000000\n0.000000 0.000000 15.314419\nYb S\n12 18\ndirect\n0.978770 0.978770 0.449071 Yb\n0.021230 0.021230 0.949071 Yb\n0.103023 0.103023 0.214154 Yb\n0.896977 0.896977 0.714154 Yb\n0.627671 0.347845 0.540930 Yb\n0.347845 0.627671 0.540930 Yb\n0.372329 0.652155 0.040930 Yb\n0.652155 0.372329 0.040930 Yb\n0.658465 0.336881 0.295332 Yb\n0.336881 0.658465 0.295332 Yb\n0.341535 0.663119 0.795332 Yb\n0.663119 0.341535 0.795332 Yb\n0.605551 0.605551 0.410191 S\n0.297639 0.989800 0.357630 S\n0.989800 0.297639 0.357630 S\n0.394449 0.394449 0.910191 S\n0.702361 0.010200 0.857630 S\n0.010200 0.702361 0.857630 S\n0.804048 0.804048 0.102684 S\n0.289611 0.979466 0.069090 S\n0.979466 0.289611 0.069090 S\n0.195952 0.195952 0.602684 S\n0.710389 0.020534 0.569090 S\n0.020534 0.710389 0.569090 S\n0.463142 0.463142 0.176895 S\n0.509410 0.996929 0.157021 S\n0.996929 0.509410 0.157021 S\n0.536858 0.536858 0.676895 S\n0.490590 0.003071 0.657021 S\n0.003071 0.490590 0.657021 S\n",
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{
"id": "mp-1193155",
"created_at": "2022-09-04T14:45:30.443301Z",
"structure_string": "Co6 P4 O20\n1.0\n7.561325 0.000000 0.000000\n0.000000 7.153613 0.000000\n0.000000 3.482361 6.412546\nCo P O\n6 4 20\ndirect\n0.781537 0.761478 0.529462 Co\n0.718463 0.761478 0.029462 Co\n0.218463 0.238522 0.470538 Co\n0.281537 0.238522 0.970538 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.614091 0.244834 0.253970 P\n0.885909 0.244834 0.753970 P\n0.385909 0.755166 0.746030 P\n0.114091 0.755166 0.246030 P\n0.499564 0.184304 0.118227 O\n0.000436 0.184304 0.618227 O\n0.500436 0.815696 0.881773 O\n0.999564 0.815696 0.381773 O\n0.983965 0.683673 0.121451 O\n0.516035 0.683673 0.621451 O\n0.016035 0.316327 0.878549 O\n0.483965 0.316327 0.378549 O\n0.726108 0.057965 0.405963 O\n0.773892 0.057965 0.905963 O\n0.273892 0.942035 0.594037 O\n0.226108 0.942035 0.094037 O\n0.234432 0.562761 0.377600 O\n0.265568 0.562761 0.877600 O\n0.765568 0.437239 0.622400 O\n0.734432 0.437239 0.122400 O\n0.134719 0.290573 0.211652 O\n0.365281 0.290573 0.711652 O\n0.865281 0.709427 0.788348 O\n0.634719 0.709427 0.288348 O\n",
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"formula_full": "Co6 P4 O20",
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{
"id": "mp-1223360",
"created_at": "2022-09-04T14:45:30.460774Z",
"structure_string": "K1 P2 N1 O8\n1.0\n-3.849273 3.849273 3.788427\n3.849273 -3.849273 3.788427\n3.849273 3.849273 -3.788427\nK P N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 N\n0.694165 0.489182 0.924872 O\n0.174089 0.779299 0.698925 O\n0.564311 0.769293 0.075128 O\n0.080374 0.475165 0.301075 O\n0.510818 0.435689 0.204983 O\n0.524835 0.825911 0.605210 O\n0.230707 0.305835 0.795017 O\n0.220701 0.919626 0.394790 O\n",
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"elements": [
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"N",
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"formula_full": "K1 P2 N1 O8",
"formula_reduced": "KP2NO8",
"formula_anonymous": "ABC2D8",
"energy": -73.70931035,
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{
"id": "mp-540884",
"created_at": "2022-09-04T14:45:30.761861Z",
"structure_string": "Y2 Cl2\n1.0\n9.494725 -1.882446 0.000000\n9.494725 1.882446 0.000000\n9.121507 0.000000 3.239061\nY Cl\n2 2\ndirect\n0.216405 0.216405 0.216405 Y\n0.783595 0.783595 0.783595 Y\n0.389196 0.389196 0.389196 Cl\n0.610804 0.610804 0.610804 Cl\n",
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{
"id": "mp-1372858",
"created_at": "2022-09-04T14:45:30.437186Z",
"structure_string": "Sr2 Mg2 Cr2 P4 O16\n1.0\n5.659491 0.000000 0.000000\n-1.026370 6.770428 0.000000\n-1.985987 -3.497431 8.468462\nSr Mg Cr P O\n2 2 2 4 16\ndirect\n0.202562 0.747893 0.054569 Sr\n0.797438 0.252107 0.945431 Sr\n0.344293 0.743563 0.648435 Mg\n0.655707 0.256437 0.351565 Mg\n0.092506 0.295095 0.548462 Cr\n0.907494 0.704905 0.451538 Cr\n0.155635 0.188257 0.235185 P\n0.844365 0.811743 0.764815 P\n0.539444 0.724562 0.298256 P\n0.460556 0.275438 0.701744 P\n0.930579 0.665286 0.889962 O\n0.440537 0.264944 0.212764 O\n0.901364 0.042132 0.760165 O\n0.265455 0.420092 0.687791 O\n0.559463 0.735056 0.787236 O\n0.450312 0.155169 0.585728 O\n0.549688 0.844831 0.414272 O\n0.388922 0.129368 0.872776 O\n0.098636 0.957868 0.239835 O\n0.611078 0.870632 0.127224 O\n0.069421 0.334714 0.110038 O\n0.971596 0.188830 0.395242 O\n0.028404 0.811170 0.604758 O\n0.268156 0.575731 0.353199 O\n0.734545 0.579908 0.312209 O\n0.731844 0.424269 0.646801 O\n",
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"formula_full": "Sr2 Mg2 Cr2 P4 O16",
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{
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"structure_string": "Zn16 Pd8\n1.0\n3.738833 -3.795792 0.000000\n3.738833 3.795792 0.000000\n0.000000 0.000000 12.325293\nZn Pd\n16 8\ndirect\n0.721727 0.278273 0.992234 Zn\n0.278273 0.721727 0.992234 Zn\n0.500000 0.000000 0.833259 Zn\n0.000000 0.500000 0.166797 Zn\n0.500000 0.000000 0.166797 Zn\n0.000000 0.500000 0.833259 Zn\n0.000000 0.000000 0.833371 Zn\n0.000000 0.000000 0.171013 Zn\n0.721953 0.721953 0.335154 Zn\n0.278047 0.278047 0.335154 Zn\n0.281910 0.281910 0.670173 Zn\n0.718090 0.718090 0.670173 Zn\n0.000000 0.000000 0.497265 Zn\n0.500000 0.000000 0.500102 Zn\n0.000000 0.500000 0.500102 Zn\n0.500000 0.500000 0.163270 Zn\n0.786655 0.213345 0.661648 Pd\n0.213345 0.786655 0.661648 Pd\n0.776320 0.223680 0.333722 Pd\n0.223680 0.776320 0.333722 Pd\n0.500000 0.500000 0.502823 Pd\n0.500000 0.500000 0.831074 Pd\n0.780518 0.780518 0.007502 Pd\n0.219482 0.219482 0.007502 Pd\n",
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{
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"structure_string": "Eu6 Ga10\n1.0\n2.313535 -5.492466 0.000000\n2.313535 5.492466 0.000000\n0.000000 0.000000 15.099313\nEu Ga\n6 10\ndirect\n0.874302 0.125698 0.750000 Eu\n0.125698 0.874302 0.250000 Eu\n0.592335 0.407665 0.892809 Eu\n0.592335 0.407665 0.607191 Eu\n0.407665 0.592335 0.392809 Eu\n0.407665 0.592335 0.107191 Eu\n0.168106 0.831894 0.750000 Ga\n0.831894 0.168106 0.250000 Ga\n0.115222 0.884778 0.033766 Ga\n0.115222 0.884778 0.466234 Ga\n0.706924 0.293076 0.098137 Ga\n0.706924 0.293076 0.401863 Ga\n0.293076 0.706924 0.901863 Ga\n0.293076 0.706924 0.598137 Ga\n0.884778 0.115222 0.966234 Ga\n0.884778 0.115222 0.533766 Ga\n",
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{
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"structure_string": "Mn1 Fe5 P6 O24\n1.0\n7.237709 -4.332664 0.000000\n7.237709 4.332664 0.000000\n4.644073 0.000000 7.041945\nMn Fe P O\n1 5 6 24\ndirect\n0.854913 0.854913 0.854913 Mn\n0.000852 0.000852 0.000852 Fe\n0.353966 0.353966 0.353966 Fe\n0.499494 0.499494 0.499494 Fe\n0.146276 0.146276 0.146276 Fe\n0.645674 0.645674 0.645674 Fe\n0.749075 0.046303 0.453253 P\n0.046303 0.453253 0.749075 P\n0.453253 0.749075 0.046303 P\n0.547686 0.248792 0.953609 P\n0.953609 0.547686 0.248792 P\n0.248792 0.953609 0.547686 P\n0.893992 0.497551 0.672332 O\n0.497551 0.672332 0.893992 O\n0.672332 0.893992 0.497551 O\n0.906092 0.056608 0.251997 O\n0.821446 0.008392 0.605691 O\n0.595578 0.250968 0.435574 O\n0.056608 0.251997 0.906092 O\n0.250968 0.435574 0.595578 O\n0.393024 0.175192 0.998728 O\n0.435574 0.595578 0.250968 O\n0.750285 0.095775 0.941509 O\n0.998728 0.393024 0.175192 O\n0.008392 0.605691 0.821446 O\n0.251997 0.906092 0.056608 O\n0.561167 0.402898 0.750383 O\n0.605691 0.821446 0.008392 O\n0.750383 0.561167 0.402898 O\n0.941509 0.750285 0.095775 O\n0.402898 0.750383 0.561167 O\n0.175192 0.998728 0.393024 O\n0.095775 0.941509 0.750285 O\n0.321059 0.109512 0.504356 O\n0.504356 0.321059 0.109512 O\n0.109512 0.504356 0.321059 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:25.685949Z",
"structure_string": "Ce4 Nb12 O36\n1.0\n3.950883 8.987156 0.000000\n-3.950883 8.987156 0.000000\n0.000000 3.629525 10.736320\nCe Nb O\n4 12 36\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.668702 0.668702 0.661857 Ce\n0.331298 0.331298 0.338143 Ce\n0.584421 0.084278 0.583990 Nb\n0.924674 0.418043 0.915989 Nb\n0.249573 0.756360 0.257951 Nb\n0.915722 0.415579 0.416010 Nb\n0.243640 0.750427 0.742049 Nb\n0.581957 0.075326 0.084011 Nb\n0.750427 0.243640 0.742049 Nb\n0.075326 0.581957 0.084011 Nb\n0.415579 0.915722 0.416010 Nb\n0.756360 0.249573 0.257951 Nb\n0.084278 0.584421 0.583990 Nb\n0.418043 0.924674 0.915989 Nb\n0.665742 0.166247 0.665988 O\n0.000000 0.500000 0.000000 O\n0.334258 0.833753 0.334012 O\n0.833753 0.334258 0.334012 O\n0.166247 0.665742 0.665988 O\n0.500000 0.000000 0.000000 O\n0.820849 0.336122 0.843260 O\n0.179151 0.663878 0.156740 O\n0.500000 0.000000 0.500000 O\n0.663878 0.179151 0.156740 O\n0.000000 0.500000 0.500000 O\n0.336122 0.820849 0.843260 O\n0.823533 0.823533 0.578716 O\n0.156948 0.156948 0.913218 O\n0.491338 0.491338 0.233688 O\n0.994315 0.994315 0.237806 O\n0.326909 0.326909 0.571857 O\n0.653186 0.653186 0.910586 O\n0.005685 0.005685 0.762194 O\n0.346814 0.346814 0.089414 O\n0.673091 0.673091 0.428143 O\n0.176467 0.176467 0.421284 O\n0.508662 0.508662 0.766312 O\n0.843052 0.843052 0.086782 O\n0.829313 0.322207 0.076648 O\n0.512283 0.976713 0.746564 O\n0.180413 0.644533 0.410106 O\n0.322207 0.829313 0.076648 O\n0.976713 0.512283 0.746564 O\n0.644533 0.180413 0.410106 O\n0.487717 0.023287 0.253436 O\n0.170687 0.677793 0.923352 O\n0.819587 0.355467 0.589894 O\n0.023287 0.487717 0.253436 O\n0.677793 0.170687 0.923352 O\n0.355467 0.819587 0.589894 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Ce-Nb-O",
"density": 4.903252226710902,
"density_atomic": 0.06820268174104122,
"volume": 762.4333629202267,
"volume_molar": 8.829771214664943,
"formula_full": "Ce4 Nb12 O36",
"formula_reduced": "CeNb3O9",
"formula_anonymous": "AB3C9",
"energy": -489.66892073,
"energy_per_atom": -9.416710014038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.93692073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.819255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.318000Z",
"spacegroup": 12
},
{
"id": "mp-3179",
"created_at": "2022-09-04T14:45:34.943144Z",
"structure_string": "Tb3 Cu4 Si4\n1.0\n-2.079415 3.279033 6.884179\n2.079415 -3.279033 6.884179\n2.079415 3.279033 -6.884179\nTb Cu Si\n3 4 4\ndirect\n0.870026 0.870026 0.000000 Tb\n0.129974 0.129974 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.522076 0.331969 0.190107 Cu\n0.858139 0.668031 0.190107 Cu\n0.141861 0.331969 0.809893 Cu\n0.477924 0.668031 0.809893 Cu\n0.815897 0.500000 0.315897 Si\n0.184103 0.500000 0.684103 Si\n0.284091 0.784091 0.500000 Si\n0.715909 0.215909 0.500000 Si\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Tb",
"density": 7.458184937191336,
"density_atomic": 0.05858596391831293,
"volume": 187.758283116028,
"volume_molar": 10.279152816187745,
"formula_full": "Tb3 Cu4 Si4",
"formula_reduced": "Tb3(CuSi)4",
"formula_anonymous": "A3B4C4",
"energy": -58.686517120000005,
"energy_per_atom": -5.33513792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.97051712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.332000Z",
"spacegroup": 71
}
]
}