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{
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"results": [
{
"id": "mp-1080213",
"created_at": "2022-09-04T14:45:55.596880Z",
"structure_string": "Ca2 Mn8 O16\n1.0\n5.810001 0.000004 -0.000187\n2.903157 5.777570 -0.000104\n0.000093 0.000005 9.407208\nCa Mn O\n2 8 16\ndirect\n0.383095 0.984438 0.547022 Ca\n0.117072 0.515561 0.047016 Ca\n0.087667 0.574656 0.366128 Mn\n0.595971 0.558004 0.357791 Mn\n0.904019 0.942007 0.857797 Mn\n0.412334 0.925344 0.866135 Mn\n0.117098 0.012904 0.148042 Mn\n0.620070 0.012955 0.148031 Mn\n0.879921 0.486997 0.648040 Mn\n0.382824 0.487159 0.648019 Mn\n0.959354 0.831281 0.229589 O\n0.438194 0.873680 0.252734 O\n0.090744 0.087259 0.761861 O\n0.572101 0.087262 0.761866 O\n0.927907 0.412721 0.261851 O\n0.409257 0.412742 0.261848 O\n0.061768 0.626329 0.752733 O\n0.540635 0.668727 0.729591 O\n0.306072 0.137986 0.029036 O\n0.800538 0.149121 0.029547 O\n0.736251 0.785343 0.963136 O\n0.228355 0.785317 0.963124 O\n0.193906 0.362020 0.529028 O\n0.699402 0.350883 0.529539 O\n0.763794 0.714619 0.463118 O\n0.271650 0.714704 0.463117 O\n",
"nsites": 26,
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"formula_full": "Ca2 Mn8 O16",
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"updated_at": "2021-11-28T01:37:12.651000Z",
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},
{
"id": "mp-1106374",
"created_at": "2022-09-04T14:45:55.598992Z",
"structure_string": "La4 Lu4 S12\n1.0\n6.693480 0.000000 0.000000\n0.000000 7.335671 0.000000\n0.000000 0.000000 9.884712\nLa Lu S\n4 4 12\ndirect\n0.535271 0.405571 0.750000 La\n0.464729 0.594429 0.250000 La\n0.035271 0.094429 0.250000 La\n0.964729 0.905571 0.750000 La\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.822657 0.190372 0.567838 S\n0.177343 0.809628 0.067838 S\n0.322657 0.309628 0.067838 S\n0.677343 0.690372 0.567838 S\n0.822657 0.190372 0.932162 S\n0.177343 0.809628 0.432162 S\n0.322657 0.309628 0.432162 S\n0.677343 0.690372 0.932162 S\n0.864886 0.454246 0.250000 S\n0.135114 0.545754 0.750000 S\n0.364886 0.045754 0.750000 S\n0.635114 0.954246 0.250000 S\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Lu-S",
"density": 5.6118825339408644,
"density_atomic": 0.04120730005681307,
"volume": 485.35089589528377,
"volume_molar": 14.614257065367525,
"formula_full": "La4 Lu4 S12",
"formula_reduced": "LaLuS3",
"formula_anonymous": "ABC3",
"energy": -136.30944564,
"energy_per_atom": -6.815472282,
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"updated_at": "2021-11-28T01:37:13.389000Z",
"spacegroup": 62
},
{
"id": "mp-1046065",
"created_at": "2022-09-04T14:45:55.601940Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.104979 0.000000 0.000000\n0.029882 8.220733 0.000000\n0.888426 0.012465 8.463970\nMg Mn O\n4 4 8\ndirect\n0.653382 0.918885 0.244526 Mg\n0.346618 0.081115 0.755474 Mg\n0.250162 0.261752 0.381392 Mg\n0.749838 0.738248 0.618608 Mg\n0.027141 0.752503 0.924406 Mn\n0.294647 0.599456 0.285269 Mn\n0.705353 0.400544 0.714731 Mn\n0.972859 0.247497 0.075594 Mn\n0.524241 0.246785 0.916473 O\n0.221726 0.606145 0.717636 O\n0.778274 0.393855 0.282364 O\n0.475759 0.753215 0.083527 O\n0.848332 0.927901 0.754043 O\n0.762761 0.740057 0.392353 O\n0.151668 0.072099 0.245957 O\n0.237239 0.259943 0.607647 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.4200617418048833,
"density_atomic": 0.0740587976553512,
"volume": 216.04455522569376,
"volume_molar": 8.131567012504508,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "mp-1196350",
"created_at": "2022-09-04T14:45:55.614129Z",
"structure_string": "In4 Sb4 P16 O56\n1.0\n8.087903 0.000000 0.000000\n0.000000 8.123059 0.000000\n0.000000 0.000000 16.389777\nIn Sb P O\n4 4 16 56\ndirect\n0.986426 0.246236 0.372737 In\n0.013574 0.746236 0.627263 In\n0.513574 0.746236 0.872737 In\n0.486426 0.246236 0.127263 In\n0.985906 0.745356 0.122197 Sb\n0.014094 0.245356 0.877803 Sb\n0.514094 0.245356 0.622197 Sb\n0.485906 0.745356 0.377803 Sb\n0.090562 0.366241 0.066949 P\n0.909438 0.866241 0.933051 P\n0.409438 0.866241 0.566949 P\n0.590562 0.366241 0.433051 P\n0.893107 0.129882 0.169508 P\n0.106893 0.629882 0.830492 P\n0.606893 0.629882 0.669508 P\n0.393107 0.129882 0.330492 P\n0.100574 0.644400 0.313466 P\n0.899426 0.144400 0.686534 P\n0.399426 0.144400 0.813466 P\n0.600574 0.644400 0.186534 P\n0.878279 0.846741 0.424000 P\n0.121721 0.346741 0.576000 P\n0.621721 0.346741 0.924000 P\n0.378279 0.846741 0.076000 P\n0.141045 0.526621 0.597151 O\n0.858955 0.026621 0.402849 O\n0.358955 0.026621 0.097151 O\n0.641045 0.526621 0.902849 O\n0.022750 0.298991 0.502644 O\n0.977250 0.798991 0.497356 O\n0.477250 0.798991 0.002644 O\n0.522750 0.298991 0.997356 O\n0.920650 0.134462 0.780198 O\n0.079350 0.634462 0.219802 O\n0.579350 0.634462 0.280198 O\n0.420650 0.134462 0.719802 O\n0.045361 0.260383 0.657399 O\n0.954639 0.760383 0.342601 O\n0.454639 0.760383 0.157399 O\n0.545361 0.260383 0.842601 O\n0.237212 0.237080 0.829594 O\n0.762788 0.737080 0.170406 O\n0.262788 0.737080 0.329594 O\n0.737212 0.237080 0.670406 O\n0.472170 0.517925 0.424907 O\n0.527830 0.017925 0.575093 O\n0.027830 0.017925 0.924907 O\n0.972170 0.517925 0.075093 O\n0.203598 0.763892 0.069024 O\n0.796401 0.263892 0.930976 O\n0.296401 0.263892 0.569024 O\n0.703599 0.763892 0.430976 O\n0.021962 0.713928 0.910000 O\n0.978038 0.213928 0.090000 O\n0.478038 0.213928 0.410000 O\n0.521962 0.713928 0.590000 O\n0.099496 0.478522 0.352928 O\n0.900504 0.978522 0.647072 O\n0.400504 0.978522 0.852928 O\n0.599496 0.478522 0.147072 O\n0.505416 0.464241 0.676087 O\n0.494584 0.964241 0.323913 O\n0.994584 0.964241 0.176087 O\n0.005416 0.464241 0.823913 O\n0.068762 0.733020 0.756599 O\n0.931238 0.233020 0.243401 O\n0.431238 0.233020 0.256599 O\n0.568762 0.733020 0.743401 O\n0.371683 0.836732 0.474998 O\n0.628317 0.336732 0.525002 O\n0.128317 0.336732 0.974998 O\n0.871683 0.836732 0.025002 O\n0.247712 0.376887 0.114910 O\n0.752288 0.876887 0.885090 O\n0.252288 0.876887 0.614910 O\n0.747712 0.376887 0.385090 O\n0.286045 0.605860 0.853777 O\n0.713955 0.105860 0.146223 O\n0.213955 0.105860 0.353777 O\n0.786045 0.605860 0.646223 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "In-O-P-Sb",
"density": 3.605277930348394,
"density_atomic": 0.07429531027164035,
"volume": 1076.7839814855342,
"volume_molar": 8.105680880773901,
"formula_full": "In4 Sb4 P16 O56",
"formula_reduced": "InSb(P2O7)2",
"formula_anonymous": "ABC4D14",
"energy": -587.71856726,
"energy_per_atom": -7.3464820907499995,
"energy_above_hull": null,
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"band_gap": 2.9879,
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"updated_at": "2021-11-28T01:37:10.455000Z",
"spacegroup": 33
},
{
"id": "mp-531811",
"created_at": "2022-09-04T14:45:55.620720Z",
"structure_string": "Ho20 Cd10 S40\n1.0\n4.009356 6.863160 0.000000\n-4.009356 6.863160 0.000000\n0.000000 4.799411 32.680416\nHo Cd S\n20 10 40\ndirect\n0.003943 0.003943 0.999314 Ho\n0.380314 0.872702 0.875383 Ho\n0.404394 0.404394 0.799387 Ho\n0.872702 0.380314 0.875383 Ho\n0.675849 0.675849 0.973883 Ho\n0.780404 0.272714 0.675503 Ho\n0.272714 0.780404 0.675503 Ho\n0.804380 0.804380 0.599502 Ho\n0.075809 0.075809 0.773914 Ho\n0.180653 0.672742 0.475630 Ho\n0.672742 0.180653 0.475630 Ho\n0.475519 0.475519 0.574211 Ho\n0.577794 0.074185 0.273777 Ho\n0.074185 0.577794 0.273777 Ho\n0.872761 0.872761 0.374211 Ho\n0.074442 0.074442 0.273809 Ho\n0.977148 0.472907 0.075908 Ho\n0.202958 0.202958 0.400297 Ho\n0.278064 0.278064 0.174113 Ho\n0.472907 0.977148 0.075908 Ho\n0.346157 0.346157 0.951231 Cd\n0.745903 0.745903 0.750664 Cd\n0.870819 0.870819 0.875684 Cd\n0.145844 0.145844 0.550944 Cd\n0.270582 0.270582 0.675869 Cd\n0.548185 0.548185 0.350417 Cd\n0.670275 0.670275 0.476086 Cd\n0.947703 0.947703 0.148931 Cd\n0.601943 0.601943 0.198269 Cd\n0.472812 0.472812 0.076743 Cd\n0.535118 0.535118 0.923460 S\n0.532457 0.006183 0.923962 S\n0.721804 0.721804 0.829281 S\n0.006183 0.532457 0.923962 S\n0.747531 0.214601 0.826358 S\n0.935066 0.935066 0.723395 S\n0.932574 0.405861 0.723851 S\n0.121798 0.121798 0.629203 S\n0.027801 0.027801 0.919793 S\n0.214601 0.747531 0.826358 S\n0.215006 0.215006 0.826394 S\n0.405861 0.932574 0.723851 S\n0.335072 0.335072 0.523320 S\n0.147533 0.614871 0.626208 S\n0.332768 0.806001 0.523722 S\n0.427863 0.427863 0.719771 S\n0.521442 0.521442 0.428867 S\n0.614871 0.147533 0.626208 S\n0.806001 0.332768 0.523722 S\n0.614982 0.614982 0.626281 S\n0.735267 0.735267 0.323185 S\n0.546626 0.015191 0.426362 S\n0.923628 0.923628 0.229533 S\n0.827826 0.827826 0.519710 S\n0.736662 0.203412 0.323500 S\n0.015191 0.546626 0.426362 S\n0.013910 0.013910 0.426276 S\n0.203412 0.736662 0.323500 S\n0.945445 0.413761 0.226965 S\n0.135798 0.135798 0.124192 S\n0.226887 0.226887 0.320244 S\n0.322741 0.322741 0.030072 S\n0.131267 0.606132 0.124298 S\n0.413761 0.945445 0.226965 S\n0.414865 0.414865 0.227298 S\n0.606132 0.131267 0.124298 S\n0.347054 0.815384 0.026258 S\n0.627240 0.627240 0.120258 S\n0.815384 0.347054 0.026258 S\n0.814670 0.814670 0.026621 S\n",
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{
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"structure_string": "Sr8 Pb4 N8\n1.0\n6.589099 0.081391 0.000000\n10.788164 5.159845 0.000000\n0.000000 0.000000 12.986313\nSr Pb N\n8 4 8\ndirect\n0.000000 0.460495 0.859687 Sr\n0.000000 0.539505 0.140313 Sr\n0.000000 0.039505 0.359687 Sr\n0.000000 0.960495 0.640313 Sr\n0.000000 0.141764 0.956935 Sr\n0.000000 0.858236 0.043065 Sr\n0.000000 0.358236 0.456935 Sr\n0.000000 0.641764 0.543065 Sr\n0.000000 0.253273 0.687116 Pb\n0.000000 0.746727 0.312884 Pb\n0.000000 0.246727 0.187116 Pb\n0.000000 0.753273 0.812884 Pb\n0.000000 0.434546 0.639688 N\n0.000000 0.565454 0.360312 N\n0.000000 0.065454 0.139688 N\n0.000000 0.934546 0.860312 N\n0.000000 0.152880 0.544210 N\n0.000000 0.847120 0.455790 N\n0.000000 0.347120 0.044210 N\n0.000000 0.652880 0.955790 N\n",
"nsites": 20,
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"formula_full": "Sr8 Pb4 N8",
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{
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"structure_string": "Sc1 Zn2 Cu1\n1.0\n0.000000 3.133842 3.133842\n3.133842 0.000000 3.133842\n3.133842 3.133842 0.000000\nSc Zn Cu\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Ca1 Eu1 Zn1 W1 O6\n1.0\n-0.000000 -4.012048 -4.012048\n4.012048 0.000000 -4.012048\n4.012048 -4.012048 -0.000000\nCa Eu Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.742267 0.257733 0.257733 O\n0.257733 0.742267 0.742267 O\n0.742267 0.257733 0.742267 O\n0.257733 0.742267 0.257733 O\n0.742267 0.742267 0.257733 O\n0.257733 0.257733 0.742267 O\n",
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"formula_full": "Ca1 Eu1 Zn1 W1 O6",
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{
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{
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{
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{
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]
}