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{
"id": "mp-1047020",
"created_at": "2022-09-04T14:40:38.885346Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n7.511257 0.000000 0.000000\n0.000000 7.829943 0.000000\n0.000000 0.000000 8.759807\nZn Sb As O\n4 4 4 20\ndirect\n0.116317 0.758125 0.675296 Zn\n0.383683 0.241875 0.175296 Zn\n0.883683 0.258125 0.824704 Zn\n0.616317 0.741875 0.324704 Zn\n0.271984 0.724226 0.005087 Sb\n0.228016 0.275774 0.505087 Sb\n0.728016 0.224226 0.494913 Sb\n0.771984 0.775774 0.994913 Sb\n0.449942 0.117553 0.840508 As\n0.050058 0.882447 0.340508 As\n0.550058 0.617553 0.659492 As\n0.949942 0.382447 0.159492 As\n0.445388 0.927246 0.943676 O\n0.054612 0.072754 0.443676 O\n0.554612 0.427246 0.556324 O\n0.945388 0.572754 0.056324 O\n0.430897 0.283010 0.969556 O\n0.069103 0.716990 0.469556 O\n0.569103 0.783010 0.530444 O\n0.930897 0.216990 0.030444 O\n0.657736 0.128814 0.757666 O\n0.842264 0.871186 0.257666 O\n0.342264 0.628814 0.742334 O\n0.157736 0.371186 0.242334 O\n0.285381 0.120860 0.704284 O\n0.214619 0.879140 0.204284 O\n0.714619 0.620860 0.795716 O\n0.785381 0.379140 0.295716 O\n0.075240 0.826413 0.875971 O\n0.424760 0.173587 0.375971 O\n0.924760 0.326413 0.624029 O\n0.575240 0.673587 0.124029 O\n",
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"spacegroup": 19
},
{
"id": "mp-1246109",
"created_at": "2022-09-04T14:40:38.633346Z",
"structure_string": "Mn6 In4 N8\n1.0\n7.180327 0.998377 1.091812\n-4.485056 5.731361 -0.000000\n0.894684 0.700132 5.901812\nMn In N\n6 4 8\ndirect\n0.303783 0.027188 0.901133 Mn\n0.696217 0.723406 0.598867 Mn\n0.696217 0.972812 0.098867 Mn\n0.303783 0.276594 0.401133 Mn\n1.000000 0.817128 0.750000 Mn\n0.000000 0.182872 0.250000 Mn\n0.749540 0.256410 0.699366 In\n0.250460 0.506870 0.800634 In\n0.250460 0.743590 0.300634 In\n0.749540 0.493130 0.199366 In\n0.250707 0.100027 0.647758 N\n0.749293 0.849320 0.852242 N\n0.749293 0.899973 0.352242 N\n0.250707 0.150680 0.147758 N\n0.896191 0.266662 0.037407 N\n0.103809 0.370471 0.462593 N\n0.103809 0.733338 0.962593 N\n0.896191 0.629529 0.537407 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "In-Mn-N",
"density": 5.747975763934702,
"density_atomic": 0.06915694192578582,
"volume": 260.27755853224807,
"volume_molar": 8.707933856390762,
"formula_full": "Mn6 In4 N8",
"formula_reduced": "Mn3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -133.18819418,
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"updated_at": "2021-11-28T01:35:02.875000Z",
"spacegroup": 15
},
{
"id": "mp-1204609",
"created_at": "2022-09-04T14:40:38.634800Z",
"structure_string": "Na4 Al4 Si6 O28\n1.0\n0.000000 9.146029 9.394370\n3.375657 0.000000 9.394370\n3.375657 9.146029 0.000000\nNa Al Si O\n4 4 6 28\ndirect\n0.605763 0.826357 0.453081 Na\n0.114799 0.453081 0.826357 Na\n0.796919 0.135201 0.644237 Na\n0.423643 0.644237 0.135201 Na\n0.733853 0.579369 0.694002 Al\n0.992775 0.694002 0.579369 Al\n0.555998 0.257225 0.516147 Al\n0.670631 0.516147 0.257225 Al\n0.243686 0.256314 0.256314 Si\n0.993686 0.006314 0.006314 Si\n0.498685 0.574736 0.695319 Si\n0.231259 0.695319 0.574736 Si\n0.554681 0.018741 0.751315 Si\n0.675264 0.751315 0.018741 Si\n0.020686 0.341597 0.445731 O\n0.191985 0.445731 0.341597 O\n0.804269 0.058015 0.229314 O\n0.908403 0.229314 0.058015 O\n0.601838 0.531226 0.762084 O\n0.104853 0.762084 0.531226 O\n0.487916 0.145147 0.648162 O\n0.718774 0.648162 0.145147 O\n0.620906 0.810443 0.678984 O\n0.889666 0.678984 0.810443 O\n0.571016 0.360334 0.629094 O\n0.439557 0.629094 0.360334 O\n0.598387 0.595732 0.486554 O\n0.319328 0.486554 0.595732 O\n0.763446 0.930672 0.651613 O\n0.654268 0.651613 0.930672 O\n0.226568 0.804994 0.914348 O\n0.054090 0.914348 0.804994 O\n0.335652 0.195910 0.023432 O\n0.445006 0.023432 0.195910 O\n0.106265 0.027800 0.245770 O\n0.620165 0.245770 0.027800 O\n0.004230 0.629835 0.143735 O\n0.222200 0.143735 0.629835 O\n0.120918 0.113778 0.145181 O\n0.620123 0.145181 0.113778 O\n0.104819 0.629877 0.129082 O\n0.136222 0.129082 0.629877 O\n",
"nsites": 42,
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"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.336972884071186,
"density_atomic": 0.07240369796643775,
"volume": 580.0808685140477,
"volume_molar": 8.317449148511065,
"formula_full": "Na4 Al4 Si6 O28",
"formula_reduced": "Na2Al2Si3O14",
"formula_anonymous": "A2B2C3D14",
"energy": -288.22680295,
"energy_per_atom": -6.862542927380952,
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"updated_at": "2021-11-28T01:35:04.659000Z",
"spacegroup": 43
},
{
"id": "mp-1235437",
"created_at": "2022-09-04T14:40:38.909689Z",
"structure_string": "Li1 Fe1 Pb1 O3\n1.0\n3.858339 0.000483 -0.000040\n0.000591 5.175814 -0.000280\n-0.000040 -0.000232 3.858791\nLi Fe Pb O\n1 1 1 3\ndirect\n0.000071 0.500006 0.000052 Li\n0.500044 0.499925 0.500010 Fe\n0.999533 0.000008 0.999760 Pb\n0.500062 0.499994 0.000024 O\n0.500230 0.000047 0.500086 O\n0.000058 0.500018 0.500066 O\n",
"nsites": 6,
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"elements": [
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"Fe",
"Pb",
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],
"chemical_system": "Fe-Li-O-Pb",
"density": 6.852110306694996,
"density_atomic": 0.07786117571418477,
"volume": 77.06022860513932,
"volume_molar": 7.734459060965457,
"formula_full": "Li1 Fe1 Pb1 O3",
"formula_reduced": "LiFePbO3",
"formula_anonymous": "ABCD3",
"energy": -37.23527086,
"energy_per_atom": -6.205878476666666,
"energy_above_hull": null,
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"energy_uncorrected": -32.91827086,
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"updated_at": "2021-11-28T01:35:04.093000Z",
"spacegroup": 123
},
{
"id": "mp-1235386",
"created_at": "2022-09-04T14:40:38.929624Z",
"structure_string": "Li1 Yb4 Ru4 O14\n1.0\n6.296138 -0.028020 3.589609\n2.072461 5.924789 3.589195\n-0.039403 -0.028291 7.247483\nLi Yb Ru O\n1 4 4 14\ndirect\n0.743831 0.747973 0.743892 Li\n0.483568 0.011101 0.483507 Yb\n0.010372 0.486255 0.481788 Yb\n0.481796 0.486197 0.010379 Yb\n0.502060 0.501023 0.502052 Yb\n0.002294 0.496716 0.002299 Ru\n0.496056 0.003006 0.002898 Ru\n0.002910 0.003002 0.496041 Ru\n0.000899 0.001455 0.000880 Ru\n0.637268 0.636142 0.637292 O\n0.376587 0.378592 0.376596 O\n0.319391 0.928663 0.934037 O\n0.063781 0.677079 0.676843 O\n0.933169 0.317063 0.933189 O\n0.934028 0.928642 0.319423 O\n0.324601 0.325503 0.929248 O\n0.328940 0.923184 0.328956 O\n0.929300 0.325456 0.324604 O\n0.676869 0.677055 0.063804 O\n0.070444 0.073983 0.678045 O\n0.678037 0.074020 0.070483 O\n0.672294 0.068948 0.672251 O\n0.072244 0.678943 0.072234 O\n",
"nsites": 23,
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"elements": [
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"Yb",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Yb",
"density": 8.102118085425424,
"density_atomic": 0.0845443245079044,
"volume": 272.0466469378395,
"volume_molar": 7.1230573962856205,
"formula_full": "Li1 Yb4 Ru4 O14",
"formula_reduced": "LiYb4(Ru2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -167.21954704,
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"updated_at": "2021-11-28T01:35:05.729000Z",
"spacegroup": 160
},
{
"id": "mp-1207142",
"created_at": "2022-09-04T14:40:38.642604Z",
"structure_string": "Rb1 Co2 As2\n1.0\n-1.896952 1.896952 7.248984\n1.896952 -1.896952 7.248984\n1.896952 1.896952 -7.248984\nRb Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.341572 0.341572 0.000000 As\n0.658428 0.658428 0.000000 As\n",
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"density": 5.6207228871791886,
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"volume": 104.3397558119338,
"volume_molar": 12.566973927269867,
"formula_full": "Rb1 Co2 As2",
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"energy": -26.46728244,
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"updated_at": "2021-11-28T01:35:03.667000Z",
"spacegroup": 139
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{
"id": "mp-864768",
"created_at": "2022-09-04T14:40:38.938486Z",
"structure_string": "Li1 Sn1 Ir2\n1.0\n0.000000 3.111153 3.111153\n3.111153 0.000000 3.111153\n3.111153 3.111153 0.000000\nLi Sn Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"volume": 60.22739839763754,
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"formula_full": "Li1 Sn1 Ir2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-981376",
"created_at": "2022-09-04T14:40:38.941392Z",
"structure_string": "Sc1 Sn1 O3\n1.0\n4.107430 0.000000 0.000000\n0.000000 4.107430 0.000000\n0.000000 0.000000 4.107430\nSc Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"formula_full": "Sc1 Sn1 O3",
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"spacegroup": 221
},
{
"id": "mp-775183",
"created_at": "2022-09-04T14:40:38.954553Z",
"structure_string": "Li4 V3 Cu3 Te2 O16\n1.0\n-5.921588 0.000000 0.000000\n2.949376 5.209164 0.000000\n-0.000898 -0.487833 -9.882622\nLi V Cu Te O\n4 3 3 2 16\ndirect\n0.335664 0.667862 0.915063 Li\n0.003676 0.009491 0.986892 Li\n0.997566 0.999281 0.477626 Li\n0.654544 0.306757 0.408228 Li\n0.175631 0.351774 0.223291 V\n0.830908 0.183126 0.719210 V\n0.348740 0.181486 0.713954 V\n0.658701 0.832394 0.207715 Cu\n0.173670 0.832437 0.207748 Cu\n0.832800 0.666664 0.707000 Cu\n0.331842 0.666136 0.486655 Te\n0.673537 0.348451 0.988060 Te\n0.663962 0.839598 0.587088 O\n0.468808 0.938048 0.353305 O\n0.318818 0.636433 0.116574 O\n0.008377 0.017491 0.286009 O\n0.997995 0.017579 0.794714 O\n0.174498 0.843863 0.585437 O\n0.453421 0.476480 0.364096 O\n0.023329 0.479087 0.362748 O\n0.840929 0.682035 0.082565 O\n0.169557 0.348743 0.601029 O\n0.965958 0.469428 0.852839 O\n0.504623 0.467983 0.852169 O\n0.672659 0.313293 0.608992 O\n0.838464 0.192622 0.087699 O\n0.528816 0.041133 0.844563 O\n0.352807 0.190326 0.086573 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te-V",
"density": 4.8066722706383835,
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"volume": 304.84452714381916,
"volume_molar": 6.556488044199,
"formula_full": "Li4 V3 Cu3 Te2 O16",
"formula_reduced": "Li4V3Cu3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -185.22728297,
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"spacegroup": 1
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{
"id": "mp-778471",
"created_at": "2022-09-04T14:40:38.957195Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.570179 0.000000 0.000000\n0.112913 8.732153 0.000000\n0.371823 0.032682 12.108011\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.936024 0.512944 0.345228 Li\n0.918422 0.087517 0.690622 Li\n0.820559 0.779867 0.176924 Li\n0.681000 0.279845 0.321912 Li\n0.578721 0.585888 0.809836 Li\n0.564836 0.013299 0.153608 Li\n0.434858 0.986388 0.846446 Li\n0.421045 0.415092 0.190771 Li\n0.319472 0.719407 0.677878 Li\n0.179386 0.220458 0.822953 Li\n0.081482 0.915983 0.308539 Li\n0.063460 0.484305 0.654072 Li\n0.754075 0.463925 0.108211 Mn\n0.253382 0.470919 0.394072 Mn\n0.245757 0.535855 0.891026 Mn\n0.247570 0.969642 0.104899 Mn\n0.755898 0.026328 0.895284 V\n0.742915 0.527173 0.604810 V\n0.745673 0.965117 0.390972 V\n0.254867 0.035137 0.610036 V\n0.958877 0.247370 0.490292 P\n0.883308 0.382244 0.848014 P\n0.886087 0.110907 0.145949 P\n0.613528 0.883415 0.652040 P\n0.615808 0.611312 0.352307 P\n0.543632 0.747420 0.009856 P\n0.453767 0.249110 0.990125 P\n0.382835 0.389814 0.649927 P\n0.385770 0.119241 0.350831 P\n0.115992 0.889444 0.851752 P\n0.117458 0.620343 0.148559 P\n0.043043 0.749502 0.510309 P\n0.948514 0.892797 0.898717 O\n0.951185 0.868843 0.443721 O\n0.945503 0.664027 0.599204 O\n0.947346 0.586354 0.190753 O\n0.900141 0.359072 0.582493 O\n0.870345 0.204662 0.831179 O\n0.860921 0.419086 0.971380 O\n0.873724 0.996008 0.246772 O\n0.827086 0.271804 0.186775 O\n0.813773 0.176581 0.435536 O\n0.767315 0.472229 0.776744 O\n0.764653 0.049587 0.064192 O\n0.735793 0.548849 0.436880 O\n0.728655 0.971947 0.722261 O\n0.690101 0.676371 0.065978 O\n0.674773 0.770038 0.311822 O\n0.638642 0.920206 0.529392 O\n0.630553 0.493548 0.252598 O\n0.623304 0.705857 0.670077 O\n0.602438 0.861086 0.918966 O\n0.553471 0.164076 0.900628 O\n0.558555 0.081064 0.310895 O\n0.550999 0.392093 0.605333 O\n0.542303 0.366217 0.056748 O\n0.455357 0.627923 0.946305 O\n0.448152 0.612566 0.397028 O\n0.440289 0.921975 0.689719 O\n0.447267 0.832399 0.102024 O\n0.394340 0.134252 0.082038 O\n0.378504 0.298867 0.333708 O\n0.371886 0.506531 0.750660 O\n0.363965 0.081936 0.473083 O\n0.328376 0.229616 0.689754 O\n0.309235 0.320819 0.934042 O\n0.270021 0.031325 0.281942 O\n0.262381 0.452945 0.567548 O\n0.237946 0.950298 0.931908 O\n0.234740 0.530612 0.217855 O\n0.185934 0.821280 0.565094 O\n0.170387 0.727987 0.810955 O\n0.124075 0.005324 0.751362 O\n0.135895 0.584158 0.025317 O\n0.126289 0.800010 0.165214 O\n0.103485 0.637111 0.416420 O\n0.054294 0.416682 0.808596 O\n0.053498 0.331537 0.398181 O\n0.050321 0.124948 0.553340 O\n0.053763 0.111283 0.100798 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.0172963419987373,
"density_atomic": 0.08828886844676041,
"volume": 906.1164947225626,
"volume_molar": 6.820951345221337,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.46832596,
"energy_per_atom": -7.6183540745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.02032596,
"band_gap": 0.6243000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9997061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.494000Z",
"spacegroup": 1
},
{
"id": "mp-1028114",
"created_at": "2022-09-04T14:40:38.698617Z",
"structure_string": "Ca1 Mg14 Mo1\n1.0\n6.446874 0.000000 -0.000000\n-3.223437 5.583156 0.000000\n0.000000 0.000000 10.139046\nCa Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176400 0.838199 0.125000 Mg\n0.162224 0.831111 0.625000 Mg\n0.661801 0.323600 0.125000 Mg\n0.668889 0.337776 0.625000 Mg\n0.661801 0.838199 0.125000 Mg\n0.668889 0.831111 0.625000 Mg\n0.329762 0.170238 0.392745 Mg\n0.329762 0.170238 0.857255 Mg\n0.329762 0.659524 0.392745 Mg\n0.329762 0.659524 0.857255 Mg\n0.840476 0.170238 0.392745 Mg\n0.840476 0.170238 0.857255 Mg\n0.833333 0.666667 0.368050 Mg\n0.833333 0.666667 0.881950 Mg\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Mo"
],
"chemical_system": "Ca-Mg-Mo",
"density": 2.1671685955455335,
"density_atomic": 0.04384236205837429,
"volume": 364.9438408153435,
"volume_molar": 13.735894868031448,
"formula_full": "Ca1 Mg14 Mo1",
"formula_reduced": "CaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -33.17275849,
"energy_per_atom": -2.073297405625,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.17275849,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:05.061000Z",
"spacegroup": 187
},
{
"id": "mp-1184505",
"created_at": "2022-09-04T14:40:39.161587Z",
"structure_string": "Gd1 Pa1 Tc2\n1.0\n0.000000 3.438752 3.438752\n3.438752 0.000000 3.438752\n3.438752 3.438752 0.000000\nGd Pa Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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"Pa",
"Tc"
],
"chemical_system": "Gd-Pa-Tc",
"density": 11.930040692209607,
"density_atomic": 0.04918440565145402,
"volume": 81.32659014619503,
"volume_molar": 12.244004334780387,
"formula_full": "Gd1 Pa1 Tc2",
"formula_reduced": "GdPaTc2",
"formula_anonymous": "ABC2",
"energy": -44.65079324,
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"updated_at": "2021-11-28T01:35:03.275000Z",
"spacegroup": 225
}
]
}