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{
"id": "mp-1203079",
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{
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"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n1.673041 -2.897792 0.000000\n1.673041 2.897792 0.000000\n0.000000 0.000000 30.944770\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666667 0.333333 0.517113 Te\n0.666667 0.333333 0.639523 Te\n0.333333 0.666667 0.115652 Mo\n0.333333 0.666667 0.578323 Mo\n0.666667 0.333333 0.346965 W\n0.666667 0.333333 0.061833 Se\n0.666667 0.333333 0.169474 Se\n0.333333 0.666667 0.396155 S\n0.333333 0.666667 0.297802 S\n",
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
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"structure_string": "Fe6 O8 F4\n1.0\n4.662265 0.000000 0.000000\n0.041815 5.556330 0.000000\n0.058516 0.651284 7.703604\nFe O F\n6 8 4\ndirect\n0.541815 0.840447 0.657061 Fe\n0.500000 0.500000 0.000000 Fe\n0.458185 0.159553 0.342939 Fe\n0.004581 0.326855 0.686605 Fe\n0.995419 0.673145 0.313395 Fe\n0.000000 0.000000 0.000000 Fe\n0.804354 0.035246 0.784931 O\n0.800442 0.716468 0.090445 O\n0.694021 0.536051 0.765039 O\n0.695526 0.874007 0.427338 O\n0.304474 0.125993 0.572662 O\n0.305979 0.463949 0.234961 O\n0.195646 0.964754 0.215069 O\n0.199558 0.283532 0.909555 O\n0.807928 0.370056 0.435897 F\n0.704560 0.211070 0.113326 F\n0.295440 0.788930 0.886674 F\n0.192072 0.629944 0.564103 F\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n6.612034 0.000000 0.000000\n0.000000 6.612034 0.000000\n0.000000 0.000000 8.776145\nCe Se\n4 8\ndirect\n0.475231 0.524769 0.750000 Ce\n0.524769 0.475231 0.250000 Ce\n0.024769 0.024769 0.500000 Ce\n0.975231 0.975231 0.000000 Ce\n0.680177 0.292918 0.520514 Se\n0.319823 0.707082 0.020514 Se\n0.792918 0.819823 0.270514 Se\n0.207082 0.180177 0.770514 Se\n0.707082 0.319823 0.979486 Se\n0.292918 0.680177 0.479486 Se\n0.819823 0.792918 0.729486 Se\n0.180177 0.207082 0.229486 Se\n",
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"formula_full": "Ce4 Se8",
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"spacegroup": 92
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{
"id": "mp-626799",
"created_at": "2022-09-04T14:48:22.366879Z",
"structure_string": "Re2 H6 O10\n1.0\n5.997784 0.000000 0.000000\n-0.077628 6.106749 0.000000\n-2.989062 -2.502357 6.002548\nRe H O\n2 6 10\ndirect\n0.873706 0.143510 0.751206 Re\n0.109452 0.868695 0.250925 Re\n0.272989 0.497609 0.726616 H\n0.555971 0.663610 0.872103 H\n0.348596 0.668958 0.609648 H\n0.489371 0.438702 0.200681 H\n0.657371 0.311769 0.373718 H\n0.671917 0.268851 0.123824 H\n0.375478 0.643406 0.754533 O\n0.648266 0.381091 0.255193 O\n0.664652 0.248338 0.554060 O\n0.906665 0.860428 0.612203 O\n0.810560 0.691662 0.065537 O\n0.245803 0.925189 0.097372 O\n0.304767 0.718089 0.411569 O\n0.082432 0.141742 0.420026 O\n0.165036 0.335784 0.901595 O\n0.746096 0.126565 0.928639 O\n",
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"formula_full": "Re2 H6 O10",
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{
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"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.789346 4.680285 -2.882321\n5.391671 5.245409 -2.902089\n-0.279237 -4.965515 -2.905162\nMg Fe O F\n1 8 14 2\ndirect\n0.870083 0.363097 0.233519 Mg\n0.735232 0.222603 0.523955 Fe\n0.518754 0.989639 0.993035 Fe\n0.268096 0.202993 0.556815 Fe\n0.732643 0.780958 0.470592 Fe\n0.477545 0.546644 0.960525 Fe\n0.006409 0.952281 0.016831 Fe\n0.235421 0.750969 0.495696 Fe\n0.015210 0.510858 0.977545 Fe\n0.991975 0.160624 0.351844 O\n0.914407 0.272808 0.867772 O\n0.609634 0.231639 0.171062 O\n0.335827 0.009949 0.679660 O\n0.517331 0.330452 0.668301 O\n0.751938 0.585068 0.140891 O\n0.729775 0.911870 0.824714 O\n0.231847 0.434168 0.833933 O\n0.474958 0.679034 0.327545 O\n0.659493 0.970325 0.327704 O\n0.127912 0.503716 0.317694 O\n0.414928 0.745673 0.835168 O\n0.081870 0.762342 0.141313 O\n0.003845 0.831108 0.638271 O\n0.833347 0.495825 0.608674 F\n0.276334 0.070170 0.167892 F\n",
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{
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.654081 -2.864953 0.000000\n1.654081 2.864953 0.000000\n0.000000 0.000000 37.694557\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332857 Te\n0.333333 0.666667 0.230703 Te\n0.333333 0.666667 0.093900 Mo\n0.666667 0.333333 0.657534 Mo\n0.333333 0.666667 0.469698 W\n0.666667 0.333333 0.281787 W\n0.333333 0.666667 0.702147 Se\n0.333333 0.666667 0.612930 Se\n0.666667 0.333333 0.053377 S\n0.666667 0.333333 0.428991 S\n0.666667 0.333333 0.134442 S\n0.666667 0.333333 0.510382 S\n",
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{
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{
"id": "mp-1246032",
"created_at": "2022-09-04T14:48:22.222546Z",
"structure_string": "Y4 Cd6 N8\n1.0\n7.530630 -0.345916 0.183419\n-6.056014 7.738855 0.000000\n0.139044 0.108809 4.939183\nY Cd N\n4 6 8\ndirect\n0.779617 0.258632 0.519933 Y\n0.220383 0.479015 0.980067 Y\n0.220383 0.741368 0.480067 Y\n0.779617 0.520985 0.019933 Y\n0.402191 0.084951 0.061972 Cd\n0.597809 0.682760 0.438028 Cd\n0.597809 0.915049 0.938028 Cd\n0.402191 0.317240 0.561972 Cd\n0.000000 0.903316 0.750000 Cd\n0.000000 0.096684 0.250000 Cd\n0.334234 0.042824 0.533306 N\n0.665766 0.708592 0.966694 N\n0.665766 0.957176 0.466694 N\n0.334234 0.291408 0.033306 N\n0.805114 0.282880 0.004950 N\n0.194886 0.477767 0.495050 N\n0.194886 0.717120 0.995050 N\n0.805114 0.522233 0.504950 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Cd",
"N"
],
"chemical_system": "Cd-N-Y",
"density": 6.842319732807063,
"density_atomic": 0.0649391036203286,
"volume": 277.1827604094809,
"volume_molar": 9.273519996840275,
"formula_full": "Y4 Cd6 N8",
"formula_reduced": "Y2Cd3N4",
"formula_anonymous": "A2B3C4",
"energy": -106.69802521,
"energy_per_atom": -5.927668067222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.81002521,
"band_gap": 0.0304999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.432000Z",
"spacegroup": 15
},
{
"id": "mp-1006399",
"created_at": "2022-09-04T14:48:22.225329Z",
"structure_string": "Ce2 Zn2 In2\n1.0\n2.391548 -4.142282 0.000000\n2.391548 4.142282 0.000000\n0.000000 0.000000 7.374125\nCe Zn In\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"In"
],
"chemical_system": "Ce-In-Zn",
"density": 7.281738476849674,
"density_atomic": 0.04106690712790752,
"volume": 146.10304061399907,
"volume_molar": 14.664217934024988,
"formula_full": "Ce2 Zn2 In2",
"formula_reduced": "CeZnIn",
"formula_anonymous": "ABC",
"energy": -21.94406831,
"energy_per_atom": -3.657344718333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.94406831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0417858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:53.392000Z",
"spacegroup": 194
}
]
}