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{
"id": "mp-1182536",
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"structure_string": "Ca6 As4 O38\n1.0\n11.881052 0.358869 0.290287\n-4.198938 10.873517 -0.437259\n0.290679 -0.203975 6.080458\nCa As O\n6 4 38\ndirect\n0.825423 0.440327 0.677178 Ca\n0.174577 0.559673 0.322822 Ca\n0.882765 0.677618 0.191100 Ca\n0.117235 0.322382 0.808900 Ca\n0.849454 0.096114 0.484783 Ca\n0.150546 0.903886 0.515217 Ca\n0.731130 0.842057 0.742511 As\n0.268870 0.157943 0.257489 As\n0.910039 0.372192 0.202158 As\n0.089961 0.627808 0.797842 As\n0.811899 0.866358 0.040346 O\n0.188101 0.133642 0.959654 O\n0.871833 0.892661 0.566274 O\n0.128167 0.107339 0.433726 O\n0.659342 0.694705 0.747549 O\n0.340658 0.305295 0.252451 O\n0.578822 0.929629 0.111045 O\n0.421178 0.070371 0.888955 O\n0.056397 0.376486 0.157229 O\n0.943603 0.623514 0.842771 O\n0.922015 0.516321 0.325772 O\n0.077985 0.483679 0.674228 O\n0.837178 0.279688 0.411066 O\n0.162822 0.720312 0.588934 O\n0.834882 0.336610 0.965330 O\n0.165118 0.663390 0.034670 O\n0.568240 0.287691 0.632380 O\n0.431760 0.712309 0.367620 O\n0.685495 0.524943 0.388491 O\n0.314505 0.475057 0.611509 O\n0.698884 0.520250 0.021625 O\n0.301116 0.479750 0.978375 O\n0.941144 0.813569 0.527373 O\n0.058856 0.186431 0.472627 O\n0.061665 0.834866 0.193210 O\n0.938335 0.165134 0.806790 O\n0.868103 0.978388 0.116186 O\n0.131897 0.021612 0.883814 O\n0.686599 0.955785 0.672108 O\n0.313401 0.044215 0.327892 O\n0.639762 0.041200 0.172760 O\n0.360238 0.958800 0.827240 O\n0.583960 0.118258 0.212028 O\n0.416040 0.881742 0.787972 O\n0.529434 0.699610 0.319790 O\n0.470566 0.300390 0.680210 O\n0.643465 0.463577 0.200938 O\n0.356535 0.536423 0.799062 O\n",
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{
"id": "mp-1187275",
"created_at": "2022-09-04T14:39:11.292879Z",
"structure_string": "Tb3 Bi1\n1.0\n-2.369439 2.369439 5.307534\n2.369439 -2.369439 5.307534\n2.369439 2.369439 -5.307534\nTb Bi\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 Bi\n",
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"spacegroup": 139
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{
"id": "mp-654",
"created_at": "2022-09-04T14:39:10.821769Z",
"structure_string": "Ce2 Fe17\n1.0\n6.374318 0.052287 0.853609\n0.753789 6.329807 0.853609\n0.058399 0.052287 6.430953\nCe Fe\n2 17\ndirect\n0.658246 0.658246 0.658246 Ce\n0.341754 0.341754 0.341754 Ce\n0.342136 0.342136 0.843685 Fe\n0.342136 0.843685 0.342136 Fe\n0.095218 0.095218 0.095218 Fe\n0.904782 0.904782 0.904782 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.295882 0.704118 0.000000 Fe\n0.000000 0.295882 0.704118 Fe\n0.704118 0.000000 0.295882 Fe\n0.704118 0.295882 0.000000 Fe\n0.000000 0.704118 0.295882 Fe\n0.295882 0.000000 0.704118 Fe\n0.657864 0.156315 0.657864 Fe\n0.657864 0.657864 0.156315 Fe\n0.156315 0.657864 0.657864 Fe\n0.843685 0.342136 0.342136 Fe\n",
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"density": 7.893732217405182,
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{
"id": "mp-1184301",
"created_at": "2022-09-04T14:39:06.938923Z",
"structure_string": "Ga6 Ag2\n1.0\n2.907178 -5.035381 0.000000\n2.907178 5.035381 0.000000\n0.000000 0.000000 5.142811\nGa Ag\n6 2\ndirect\n0.166501 0.333002 0.250000 Ga\n0.666998 0.833499 0.250000 Ga\n0.166501 0.833499 0.250000 Ga\n0.833499 0.666998 0.750000 Ga\n0.333002 0.166501 0.750000 Ga\n0.833499 0.166501 0.750000 Ga\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"updated_at": "2021-11-28T01:34:27.107000Z",
"spacegroup": 194
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{
"id": "mp-1216769",
"created_at": "2022-09-04T14:39:10.803677Z",
"structure_string": "Ti1 Mn1 V2\n1.0\n-1.490685 -1.551910 1.551910\n-1.490685 1.551910 -1.551910\n0.000000 -5.814447 -5.814447\nTi Mn V\n1 1 2\ndirect\n0.000000 0.000000 0.018088 Ti\n0.500000 0.500000 0.260107 Mn\n0.000000 0.000000 0.485280 V\n0.500000 0.500000 0.736526 V\n",
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{
"id": "mp-1047395",
"created_at": "2022-09-04T14:39:10.809631Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n1.549249 -5.308574 0.000000\n1.549249 5.308574 0.000000\n0.000000 0.000000 9.882143\nMg Ag O\n2 4 8\ndirect\n0.609371 0.390629 0.750000 Mg\n0.390629 0.609371 0.250000 Mg\n0.131390 0.868610 0.072826 Ag\n0.868610 0.131390 0.927174 Ag\n0.131390 0.868610 0.427174 Ag\n0.868610 0.131390 0.572826 Ag\n0.789032 0.210968 0.378518 O\n0.210968 0.789032 0.621482 O\n0.210968 0.789032 0.878518 O\n0.789032 0.210968 0.121482 O\n0.025112 0.974888 0.250000 O\n0.974888 0.025112 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Mg2 Ag4 O8",
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{
"id": "mp-1227233",
"created_at": "2022-09-04T14:39:10.811792Z",
"structure_string": "Ce4 Al16 Ni4 C3\n1.0\n-3.550159 0.000000 0.000000\n0.000000 0.000000 -7.753411\n0.000000 -15.914973 0.000000\nCe Al Ni C\n4 16 4 3\ndirect\n0.500000 0.750000 0.387321 Ce\n0.000000 0.750000 0.880692 Ce\n0.000000 0.250000 0.107292 Ce\n0.500000 0.250000 0.607202 Ce\n0.500000 0.555992 0.185457 Al\n0.000000 0.549437 0.688271 Al\n0.000000 0.449513 0.306162 Al\n0.500000 0.448206 0.810385 Al\n0.500000 0.944008 0.185457 Al\n0.000000 0.950563 0.688271 Al\n0.000000 0.050487 0.306162 Al\n0.500000 0.051794 0.810385 Al\n0.500000 0.515520 0.996939 Al\n0.000000 0.500008 0.498224 Al\n0.500000 0.984480 0.996939 Al\n0.000000 0.999992 0.498224 Al\n0.000000 0.750000 0.078762 Al\n0.500000 0.750000 0.579775 Al\n0.500000 0.250000 0.414457 Al\n0.000000 0.250000 0.918944 Al\n0.000000 0.750000 0.232622 Ni\n0.500000 0.750000 0.732063 Ni\n0.500000 0.250000 0.261346 Ni\n0.000000 0.250000 0.768536 Ni\n0.000000 0.750000 0.502979 C\n0.000000 0.250000 0.491038 C\n0.500000 0.250000 0.994098 C\n",
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{
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"structure_string": "Sm1 Fe5\n1.0\n5.088748 0.000000 0.000000\n-2.544374 4.406985 0.000000\n0.000000 0.000000 3.944794\nSm Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
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{
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"structure_string": "Ca18 Zn8 Sb18\n1.0\n4.561063 0.000000 0.000000\n0.000000 12.506550 0.000000\n0.000000 0.000000 21.918586\nCa Zn Sb\n18 8 18\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.865945 0.862789 Ca\n0.000000 0.134055 0.137211 Ca\n0.000000 0.365945 0.637211 Ca\n0.000000 0.634055 0.362789 Ca\n0.000000 0.563916 0.909301 Ca\n0.000000 0.436084 0.090699 Ca\n0.000000 0.063916 0.590699 Ca\n0.000000 0.936084 0.409301 Ca\n0.000000 0.621625 0.736682 Ca\n0.000000 0.378375 0.263318 Ca\n0.000000 0.121625 0.763318 Ca\n0.000000 0.878375 0.236682 Ca\n0.500000 0.787306 0.602149 Ca\n0.500000 0.212694 0.397851 Ca\n0.500000 0.287306 0.897851 Ca\n0.500000 0.712694 0.102149 Ca\n0.500000 0.723314 0.954004 Zn\n0.500000 0.276686 0.045996 Zn\n0.500000 0.223314 0.545996 Zn\n0.500000 0.776686 0.454004 Zn\n0.500000 0.883183 0.762511 Zn\n0.500000 0.116817 0.237489 Zn\n0.500000 0.383183 0.737489 Zn\n0.500000 0.616817 0.262511 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.693724 0.506033 Sb\n0.000000 0.306276 0.493967 Sb\n0.000000 0.193724 0.993967 Sb\n0.000000 0.806276 0.006033 Sb\n0.000000 0.879621 0.694743 Sb\n0.000000 0.120379 0.305257 Sb\n0.000000 0.379621 0.805257 Sb\n0.000000 0.620379 0.194743 Sb\n0.500000 0.540580 0.646800 Sb\n0.500000 0.459420 0.353200 Sb\n0.500000 0.040580 0.853200 Sb\n0.500000 0.959420 0.146800 Sb\n0.500000 0.690307 0.831907 Sb\n0.500000 0.309693 0.168093 Sb\n0.500000 0.190307 0.668093 Sb\n0.500000 0.809693 0.331907 Sb\n",
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{
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{
"id": "mp-972228",
"created_at": "2022-09-04T14:39:10.844637Z",
"structure_string": "Zr12 As8\n1.0\n3.789470 0.000000 0.000000\n0.000000 10.184812 0.000000\n0.000000 0.000000 10.634634\nZr As\n12 8\ndirect\n0.750000 0.205369 0.214402 Zr\n0.250000 0.705369 0.285598 Zr\n0.750000 0.294631 0.714402 Zr\n0.250000 0.794631 0.785598 Zr\n0.250000 0.432659 0.123885 Zr\n0.750000 0.932659 0.376115 Zr\n0.250000 0.067341 0.623885 Zr\n0.750000 0.567341 0.876115 Zr\n0.750000 0.875523 0.045016 Zr\n0.250000 0.375523 0.454984 Zr\n0.750000 0.624477 0.545016 Zr\n0.250000 0.124477 0.954984 Zr\n0.750000 0.500937 0.305168 As\n0.250000 0.000937 0.194832 As\n0.250000 0.499063 0.694832 As\n0.750000 0.999063 0.805168 As\n0.750000 0.319761 0.971275 As\n0.250000 0.819761 0.528725 As\n0.750000 0.180239 0.471275 As\n0.250000 0.680239 0.028725 As\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.853683620187534,
"density_atomic": 0.048727705049947515,
"volume": 410.44411961325363,
"volume_molar": 12.358761312126452,
"formula_full": "Zr12 As8",
"formula_reduced": "Zr3As2",
"formula_anonymous": "A2B3",
"energy": -160.9309924,
"energy_per_atom": -8.04654962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.9309924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.995000Z",
"spacegroup": 62
},
{
"id": "mp-759257",
"created_at": "2022-09-04T14:39:22.626663Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.636397 -0.058619 0.019274\n-0.065854 5.645345 -0.003628\n0.067092 -0.007249 15.342864\nMn O F\n12 14 10\ndirect\n0.044985 0.153113 0.412540 Mn\n0.015872 0.826351 0.250572 Mn\n0.008836 0.176656 0.080344 Mn\n0.009577 0.170520 0.745393 Mn\n0.989865 0.849313 0.577301 Mn\n0.054310 0.849231 0.913872 Mn\n0.494027 0.347089 0.585709 Mn\n0.484026 0.355251 0.920971 Mn\n0.484674 0.363577 0.251412 Mn\n0.514406 0.621921 0.084609 Mn\n0.479706 0.648231 0.424775 Mn\n0.483842 0.641923 0.752645 Mn\n0.234114 0.115137 0.304150 O\n0.210383 0.111240 0.634624 O\n0.232938 0.120068 0.968653 O\n0.222258 0.887913 0.469808 O\n0.222321 0.893709 0.800999 O\n0.275798 0.394825 0.144365 O\n0.283243 0.603509 0.312865 O\n0.275140 0.382923 0.475326 O\n0.274993 0.400636 0.815754 O\n0.292266 0.605701 0.978478 O\n0.714459 0.380731 0.026054 O\n0.727134 0.603320 0.192759 O\n0.709704 0.621934 0.528602 O\n0.711907 0.386257 0.695002 O\n0.254848 0.880751 0.132044 F\n0.231012 0.609577 0.642302 F\n0.744774 0.378816 0.358011 F\n0.754871 0.617752 0.867612 F\n0.759665 0.112127 0.195016 F\n0.773130 0.129714 0.514220 F\n0.755197 0.883846 0.364834 F\n0.782147 0.869035 0.027684 F\n0.754075 0.128278 0.860909 F\n0.739497 0.879023 0.689785 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.438510998554996,
"density_atomic": 0.08965964619483689,
"volume": 401.51842582302186,
"volume_molar": 6.7166679945551575,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.92615326,
"energy_per_atom": -7.7201709238888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.67215326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0023186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.342000Z",
"spacegroup": 1
}
]
}