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{
"id": "mp-1102055",
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{
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{
"id": "mp-1186370",
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"structure_string": "Ni6 Se2\n1.0\n2.576277 -4.462243 0.000000\n2.576277 4.462243 0.000000\n0.000000 0.000000 4.183437\nNi Se\n6 2\ndirect\n0.164096 0.328192 0.250000 Ni\n0.671808 0.835904 0.250000 Ni\n0.164096 0.835904 0.250000 Ni\n0.835904 0.671808 0.750000 Ni\n0.328192 0.164096 0.750000 Ni\n0.835904 0.164096 0.750000 Ni\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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"formula_full": "Ni6 Se2",
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{
"id": "mp-1186442",
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"nsites": 4,
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},
{
"id": "mp-1186517",
"created_at": "2022-09-04T14:41:28.881362Z",
"structure_string": "Pm3 Mg1\n1.0\n-2.503819 2.503819 5.006330\n2.503819 -2.503819 5.006330\n2.503819 2.503819 -5.006330\nPm Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Pm\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.000000 0.000000 0.000000 Mg\n",
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},
{
"id": "mp-1207735",
"created_at": "2022-09-04T14:41:28.885577Z",
"structure_string": "Y32 Te12\n1.0\n2.037813 15.678405 0.000000\n-2.037813 15.678405 0.000000\n0.000000 13.320064 20.661595\nY Te\n32 12\ndirect\n0.489480 0.489480 0.432440 Y\n0.510520 0.510520 0.567560 Y\n0.666455 0.666455 0.154910 Y\n0.333545 0.333545 0.845090 Y\n0.792060 0.792060 0.132594 Y\n0.207940 0.207940 0.867406 Y\n0.126026 0.126026 0.067736 Y\n0.873974 0.873974 0.932264 Y\n0.803102 0.803102 0.750733 Y\n0.196898 0.196898 0.249267 Y\n0.935117 0.935117 0.056192 Y\n0.064883 0.064883 0.943808 Y\n0.908367 0.908367 0.411425 Y\n0.091633 0.091633 0.588575 Y\n0.829228 0.829228 0.340821 Y\n0.170772 0.170772 0.659179 Y\n0.780397 0.780397 0.605178 Y\n0.219603 0.219603 0.394822 Y\n0.920220 0.920220 0.573348 Y\n0.079780 0.079780 0.426652 Y\n0.265301 0.265301 0.038765 Y\n0.734699 0.734699 0.961235 Y\n0.953538 0.953538 0.720155 Y\n0.046462 0.046462 0.279845 Y\n0.700974 0.700974 0.529420 Y\n0.299026 0.299026 0.470580 Y\n0.348887 0.348887 0.198673 Y\n0.651113 0.651113 0.801327 Y\n0.509208 0.509208 0.089553 Y\n0.490792 0.490792 0.910447 Y\n0.439949 0.439949 0.282052 Y\n0.560051 0.560051 0.717948 Y\n0.629896 0.629896 0.472182 Te\n0.370104 0.370104 0.527818 Te\n0.372339 0.372339 0.030619 Te\n0.627661 0.627661 0.969381 Te\n0.928276 0.928276 0.192155 Te\n0.071724 0.071724 0.807845 Te\n0.554868 0.554868 0.176678 Te\n0.445132 0.445132 0.823322 Te\n0.605843 0.605843 0.313520 Te\n0.394157 0.394157 0.686480 Te\n0.758716 0.758716 0.280145 Te\n0.241284 0.241284 0.719855 Te\n",
"nsites": 44,
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"elements": [
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],
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"density": 5.504082585642282,
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"volume": 1320.2617684754248,
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"formula_full": "Y32 Te12",
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"energy": -281.84432238,
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"spacegroup": 12
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{
"id": "mp-645449",
"created_at": "2022-09-04T14:41:29.951254Z",
"structure_string": "Te36 Au24\n1.0\n10.783713 0.000000 0.000000\n-1.411974 12.182108 0.000000\n-3.346589 -4.949802 12.210525\nTe Au\n36 24\ndirect\n0.243831 0.185943 0.114688 Te\n0.116000 0.226437 0.403722 Te\n0.081120 0.080906 0.579845 Te\n0.472947 0.404916 0.284932 Te\n0.495701 0.246140 0.452838 Te\n0.271651 0.636577 0.235345 Te\n0.243193 0.512489 0.392544 Te\n0.370875 0.311541 0.733449 Te\n0.031565 0.757555 0.322862 Te\n0.131322 0.569145 0.667402 Te\n0.158692 0.407602 0.833667 Te\n0.410050 0.945055 0.221706 Te\n0.315664 0.970971 0.483501 Te\n0.295796 0.852814 0.634800 Te\n0.401783 0.644533 0.001421 Te\n0.207472 0.888720 0.898799 Te\n0.001976 0.589887 0.927794 Te\n0.562720 0.916649 0.954081 Te\n0.805971 0.816023 0.852204 Te\n0.909159 0.763090 0.589137 Te\n0.501800 0.593008 0.708544 Te\n0.537665 0.729659 0.537513 Te\n0.742545 0.325864 0.763089 Te\n0.718194 0.465807 0.598245 Te\n0.667900 0.726550 0.286786 Te\n0.954938 0.093804 0.807138 Te\n0.889812 0.326314 0.516845 Te\n0.859348 0.482281 0.344424 Te\n0.784685 0.677265 0.013541 Te\n0.568454 0.071055 0.795449 Te\n0.696463 0.010165 0.510882 Te\n0.633683 0.242452 0.190127 Te\n0.601674 0.403318 0.035683 Te\n0.831642 0.999603 0.252289 Te\n0.848908 0.139069 0.097433 Te\n0.994097 0.412209 0.079244 Te\n0.418551 0.068089 0.038373 Au\n0.254814 0.077036 0.307599 Au\n0.044326 0.323679 0.246517 Au\n0.426385 0.508860 0.132077 Au\n0.207580 0.764200 0.076399 Au\n0.308244 0.407660 0.559412 Au\n0.377929 0.185756 0.881264 Au\n0.038598 0.882333 0.179879 Au\n0.089373 0.652512 0.491402 Au\n0.197811 0.301729 0.978199 Au\n0.472320 0.831334 0.376970 Au\n0.353410 0.740172 0.804634 Au\n0.146653 0.986770 0.739111 Au\n0.735513 0.913407 0.687209 Au\n0.950352 0.671480 0.755606 Au\n0.883600 0.899089 0.428432 Au\n0.572497 0.498358 0.870647 Au\n0.783036 0.240324 0.936203 Au\n0.684872 0.585590 0.439655 Au\n0.621052 0.821439 0.119434 Au\n0.928680 0.226012 0.675929 Au\n0.829746 0.572016 0.176464 Au\n0.522923 0.157494 0.622277 Au\n0.675440 0.139251 0.356339 Au\n",
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{
"id": "mp-571193",
"created_at": "2022-09-04T14:41:32.326227Z",
"structure_string": "Mn8 P32\n1.0\n2.548519 5.259319 0.000000\n-2.548519 5.259319 0.000000\n0.000000 1.747660 21.715408\nMn P\n8 32\ndirect\n0.882872 0.485513 0.181756 Mn\n0.807885 0.043192 0.429621 Mn\n0.956808 0.192115 0.070379 Mn\n0.514487 0.117128 0.318244 Mn\n0.043192 0.807885 0.929621 Mn\n0.485513 0.882872 0.681756 Mn\n0.192115 0.956808 0.570379 Mn\n0.117128 0.514487 0.818244 Mn\n0.007253 0.044483 0.170257 P\n0.965033 0.586775 0.450789 P\n0.571885 0.362659 0.800009 P\n0.637341 0.428115 0.699991 P\n0.413225 0.034967 0.049211 P\n0.659213 0.498640 0.425618 P\n0.178013 0.361996 0.916470 P\n0.753942 0.094442 0.536540 P\n0.050911 0.293375 0.284139 P\n0.498640 0.659213 0.925618 P\n0.044483 0.007253 0.670257 P\n0.329637 0.348898 0.169310 P\n0.670363 0.651102 0.830690 P\n0.348898 0.329637 0.669310 P\n0.992747 0.955517 0.829743 P\n0.362659 0.571885 0.300009 P\n0.638004 0.821987 0.583530 P\n0.651102 0.670363 0.330690 P\n0.094442 0.753942 0.036540 P\n0.246058 0.905558 0.463460 P\n0.706625 0.949089 0.215861 P\n0.293375 0.050911 0.784139 P\n0.949089 0.706625 0.715861 P\n0.821987 0.638004 0.083530 P\n0.955517 0.992747 0.329743 P\n0.428115 0.637341 0.199991 P\n0.361996 0.178013 0.416470 P\n0.340787 0.501360 0.574382 P\n0.905558 0.246058 0.963460 P\n0.586775 0.965033 0.950789 P\n0.034967 0.413225 0.549211 P\n0.501360 0.340787 0.074382 P\n",
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{
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"created_at": "2022-09-04T14:41:26.538352Z",
"structure_string": "P7 Rh12\n1.0\n0.000000 0.000000 -3.534786\n-9.160338 0.000000 0.000000\n-4.580169 7.933086 0.000000\nP Rh\n7 12\ndirect\n0.750000 0.000000 0.000000 P\n0.750000 0.841504 0.716213 P\n0.750000 0.442284 0.841504 P\n0.750000 0.716213 0.442284 P\n0.250000 0.162378 0.281358 P\n0.250000 0.556264 0.162378 P\n0.250000 0.281358 0.556264 P\n0.750000 0.238085 0.746836 Rh\n0.750000 0.015079 0.238085 Rh\n0.750000 0.746836 0.015079 Rh\n0.250000 0.772108 0.241737 Rh\n0.250000 0.986155 0.772108 Rh\n0.250000 0.241737 0.986155 Rh\n0.750000 0.132475 0.484181 Rh\n0.750000 0.383344 0.132475 Rh\n0.750000 0.484181 0.383344 Rh\n0.250000 0.862874 0.513461 Rh\n0.250000 0.623665 0.862874 Rh\n0.250000 0.513461 0.623665 Rh\n",
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{
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"structure_string": "Yb2 Pt4\n1.0\n0.000000 3.829995 3.829995\n3.829995 0.000000 3.829995\n3.829995 3.829995 0.000000\nYb Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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{
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"created_at": "2022-09-04T14:41:32.409964Z",
"structure_string": "Y1 Mg5\n1.0\n1.621577 6.260684 0.000000\n-1.621577 6.260684 0.000000\n0.000000 1.882515 7.358661\nY Mg\n1 5\ndirect\n0.612562 0.612562 0.273355 Y\n0.995893 0.995893 0.997884 Mg\n0.335726 0.335726 0.334818 Mg\n0.940987 0.940987 0.617132 Mg\n0.666565 0.666565 0.669959 Mg\n0.281601 0.281601 0.940184 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.3386775964587203,
"density_atomic": 0.040157169967236166,
"volume": 149.41291940879648,
"volume_molar": 14.99642720070514,
"formula_full": "Y1 Mg5",
"formula_reduced": "YMg5",
"formula_anonymous": "AB5",
"energy": -14.4200792,
"energy_per_atom": -2.4033465333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.4200792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0411044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.202000Z",
"spacegroup": 8
},
{
"id": "mp-1190767",
"created_at": "2022-09-04T14:41:32.544416Z",
"structure_string": "Pr6 F18\n1.0\n3.578501 -6.198146 0.000000\n3.578501 6.198146 0.000000\n0.000000 0.000000 7.147111\nPr F\n6 18\ndirect\n0.330117 0.000000 0.500000 Pr\n0.000000 0.330117 0.500000 Pr\n0.669883 0.669883 0.500000 Pr\n0.669883 0.000000 0.000000 Pr\n0.000000 0.669883 0.000000 Pr\n0.330117 0.330117 0.000000 Pr\n0.349242 0.339251 0.334603 F\n0.660749 0.009990 0.334603 F\n0.990010 0.650758 0.334603 F\n0.339251 0.349242 0.665397 F\n0.009990 0.660749 0.665397 F\n0.650758 0.990010 0.665397 F\n0.650758 0.660749 0.834603 F\n0.339251 0.990010 0.834603 F\n0.009990 0.349242 0.834603 F\n0.660749 0.650758 0.165397 F\n0.990010 0.339251 0.165397 F\n0.349242 0.009990 0.165397 F\n0.333333 0.666667 0.477123 F\n0.666667 0.333333 0.522877 F\n0.666667 0.333333 0.977123 F\n0.333333 0.666667 0.022877 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "F-Pr",
"density": 6.219120186533232,
"density_atomic": 0.07569858718626285,
"volume": 317.0468682717413,
"volume_molar": 7.955420284373349,
"formula_full": "Pr6 F18",
"formula_reduced": "PrF3",
"formula_anonymous": "AB3",
"energy": -165.00604509,
"energy_per_atom": -6.875251878749999,
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"energy_uncorrected": -156.69004509,
"band_gap": 5.456,
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"is_magnetic": false,
"total_magnetization": 0.0002588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.833000Z",
"spacegroup": 182
}
]
}