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{
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{
"id": "mp-28922",
"created_at": "2022-09-04T14:40:58.617650Z",
"structure_string": "Ca4 Si10 N16\n1.0\n2.818804 7.216433 0.000000\n-2.818804 7.216433 0.000000\n0.000000 3.643896 9.046869\nCa Si N\n4 10 16\ndirect\n0.356285 0.861995 0.303379 Ca\n0.861995 0.356285 0.803379 Ca\n0.765091 0.236928 0.497520 Ca\n0.236928 0.765091 0.997520 Ca\n0.857800 0.853426 0.373598 Si\n0.853426 0.857800 0.873598 Si\n0.570432 0.154515 0.131892 Si\n0.154515 0.570432 0.631892 Si\n0.250956 0.257524 0.436895 Si\n0.257524 0.250956 0.936895 Si\n0.965223 0.546006 0.181865 Si\n0.546006 0.965223 0.681865 Si\n0.862959 0.252397 0.146885 Si\n0.252397 0.862959 0.646885 Si\n0.278553 0.312422 0.083986 N\n0.312422 0.278553 0.583986 N\n0.786176 0.475746 0.227202 N\n0.475746 0.786176 0.727202 N\n0.847741 0.820146 0.564735 N\n0.820146 0.847741 0.064735 N\n0.977930 0.984467 0.282479 N\n0.984467 0.977930 0.782479 N\n0.550876 0.055768 0.324010 N\n0.055768 0.550876 0.824010 N\n0.037170 0.553408 0.330281 N\n0.553408 0.037170 0.830281 N\n0.139474 0.117839 0.503210 N\n0.117839 0.139474 0.003210 N\n0.348330 0.625216 0.570164 N\n0.625216 0.348330 0.070164 N\n",
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{
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"structure_string": "La2 Ga5 Ni5\n1.0\n4.024868 -4.888375 0.000000\n4.024868 4.888375 0.000000\n0.000000 0.000000 5.181051\nLa Ga Ni\n2 5 5\ndirect\n0.689047 0.689047 0.000000 La\n0.310329 0.310329 0.500000 La\n0.218773 0.774593 0.255169 Ga\n0.218773 0.774593 0.744831 Ga\n0.774593 0.218773 0.255169 Ga\n0.774593 0.218773 0.744831 Ga\n0.088454 0.088454 0.000000 Ga\n0.936184 0.936184 0.500000 Ni\n0.075741 0.460309 0.000000 Ni\n0.542687 0.910517 0.500000 Ni\n0.910517 0.542687 0.500000 Ni\n0.460309 0.075741 0.000000 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
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],
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"density": 7.49242430619737,
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"volume": 203.87502115917817,
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"formula_full": "La2 Ga5 Ni5",
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"energy": -59.5954308,
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{
"id": "mp-26542",
"created_at": "2022-09-04T14:40:58.626126Z",
"structure_string": "Sb4 P16 O48\n1.0\n4.997135 -5.818290 0.000000\n4.997135 5.818290 0.000000\n0.000000 0.000000 17.293201\nSb P O\n4 16 48\ndirect\n0.032473 0.402527 0.637183 Sb\n0.402527 0.032473 0.362817 Sb\n0.597473 0.967527 0.862817 Sb\n0.967527 0.597473 0.137183 Sb\n0.032996 0.746983 0.341917 P\n0.217897 0.689571 0.485913 P\n0.253017 0.967004 0.158083 P\n0.310429 0.782103 0.014087 P\n0.270730 0.333332 0.195346 P\n0.369181 0.630819 0.750000 P\n0.333332 0.270730 0.804654 P\n0.351867 0.351867 0.500000 P\n0.648133 0.648133 0.000000 P\n0.666668 0.729270 0.304654 P\n0.630819 0.369181 0.250000 P\n0.729270 0.666668 0.695346 P\n0.689571 0.217897 0.514087 P\n0.746983 0.032996 0.658083 P\n0.782103 0.310429 0.985913 P\n0.967004 0.253017 0.841917 P\n0.063422 0.872705 0.151084 O\n0.050151 0.642309 0.270591 O\n0.127295 0.936578 0.348916 O\n0.090346 0.634681 0.413376 O\n0.113690 0.647358 0.559084 O\n0.126819 0.681828 0.024844 O\n0.193535 0.604375 0.708321 O\n0.167758 0.239412 0.864224 O\n0.199778 0.480471 0.151451 O\n0.223501 0.283580 0.275866 O\n0.318172 0.873181 0.475156 O\n0.235155 0.305309 0.569593 O\n0.239412 0.167758 0.135776 O\n0.357691 0.949849 0.229409 O\n0.352642 0.886310 0.940916 O\n0.283580 0.223501 0.724134 O\n0.365319 0.909654 0.086624 O\n0.305309 0.235155 0.430407 O\n0.358380 0.553564 0.476165 O\n0.395625 0.806465 0.791679 O\n0.389331 0.484739 0.813883 O\n0.446436 0.641620 0.023835 O\n0.519529 0.800222 0.348549 O\n0.515261 0.610669 0.686117 O\n0.484739 0.389331 0.186117 O\n0.480471 0.199778 0.848549 O\n0.553564 0.358380 0.523835 O\n0.610669 0.515261 0.313883 O\n0.604375 0.193535 0.291679 O\n0.641620 0.446436 0.976165 O\n0.694691 0.764845 0.930407 O\n0.634681 0.090346 0.586624 O\n0.716420 0.776499 0.224134 O\n0.647358 0.113690 0.440916 O\n0.642309 0.050151 0.729409 O\n0.760588 0.832242 0.635776 O\n0.764845 0.694691 0.069593 O\n0.681828 0.126819 0.975156 O\n0.776499 0.716420 0.775866 O\n0.800222 0.519529 0.651451 O\n0.832242 0.760588 0.364224 O\n0.806465 0.395625 0.208321 O\n0.873181 0.318172 0.524844 O\n0.886310 0.352642 0.059084 O\n0.909654 0.365319 0.913376 O\n0.872705 0.063422 0.848916 O\n0.949849 0.357691 0.770591 O\n0.936578 0.127295 0.651084 O\n",
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"volume": 1005.5920498640029,
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"formula_full": "Sb4 P16 O48",
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"formula_anonymous": "AB4C12",
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"spacegroup": 20
},
{
"id": "mp-565",
"created_at": "2022-09-04T14:40:58.916897Z",
"structure_string": "Sn4 Rh2\n1.0\n-3.248778 3.248778 2.895243\n3.248778 -3.248778 2.895243\n3.248778 3.248778 -2.895243\nSn Rh\n4 2\ndirect\n0.662015 0.162015 0.824030 Sn\n0.162015 0.337985 0.500000 Sn\n0.837985 0.662015 0.500000 Sn\n0.337985 0.837985 0.175970 Sn\n0.750000 0.750000 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n",
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"formula_full": "Sn4 Rh2",
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"spacegroup": 140
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{
"id": "mp-1200059",
"created_at": "2022-09-04T14:40:58.629681Z",
"structure_string": "Ga22 N2 O34\n1.0\n2.965632 -5.136625 0.000000\n2.965632 5.136625 0.000000\n0.000000 0.000000 23.726909\nGa N O\n22 2 34\ndirect\n0.831982 0.168018 0.393017 Ga\n0.831982 0.663964 0.393017 Ga\n0.336036 0.168018 0.393017 Ga\n0.168018 0.831982 0.606983 Ga\n0.168018 0.336036 0.606983 Ga\n0.663964 0.831982 0.606983 Ga\n0.168018 0.831982 0.893017 Ga\n0.168018 0.336036 0.893017 Ga\n0.663964 0.831982 0.893017 Ga\n0.831982 0.168018 0.106983 Ga\n0.831982 0.663964 0.106983 Ga\n0.336036 0.168018 0.106983 Ga\n0.333333 0.666667 0.475799 Ga\n0.666667 0.333333 0.524201 Ga\n0.666667 0.333333 0.975799 Ga\n0.333333 0.666667 0.024201 Ga\n0.333333 0.666667 0.325513 Ga\n0.666667 0.333333 0.674487 Ga\n0.666667 0.333333 0.825513 Ga\n0.333333 0.666667 0.174487 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n0.157272 0.842728 0.450199 O\n0.157272 0.314543 0.450199 O\n0.685457 0.842728 0.450199 O\n0.842728 0.157272 0.549801 O\n0.842728 0.685457 0.549801 O\n0.314543 0.157272 0.549801 O\n0.842728 0.157272 0.950199 O\n0.842728 0.685457 0.950199 O\n0.314543 0.157272 0.950199 O\n0.157272 0.842728 0.049801 O\n0.157272 0.314543 0.049801 O\n0.685457 0.842728 0.049801 O\n0.501910 0.498090 0.354719 O\n0.501910 0.003820 0.354719 O\n0.996180 0.498090 0.354719 O\n0.498090 0.501910 0.645281 O\n0.498090 0.996180 0.645281 O\n0.003820 0.501910 0.645281 O\n0.498090 0.501910 0.854719 O\n0.498090 0.996180 0.854719 O\n0.003820 0.501910 0.854719 O\n0.501910 0.498090 0.145281 O\n0.501910 0.003820 0.145281 O\n0.996180 0.498090 0.145281 O\n0.666667 0.333333 0.443589 O\n0.333333 0.666667 0.556411 O\n0.333333 0.666667 0.943589 O\n0.666667 0.333333 0.056411 O\n0.000000 0.000000 0.359162 O\n0.000000 0.000000 0.640838 O\n0.000000 0.000000 0.859162 O\n0.000000 0.000000 0.140838 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
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{
"id": "mp-971673",
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"structure_string": "Bi4 S8\n1.0\n2.041209 7.983809 0.000000\n-2.041209 7.983809 0.000000\n0.000000 7.055163 9.242160\nBi S\n4 8\ndirect\n0.702528 0.702528 0.898261 Bi\n0.297472 0.297472 0.101739 Bi\n0.392697 0.392697 0.387803 Bi\n0.607303 0.607303 0.612197 Bi\n0.036265 0.036265 0.049625 S\n0.963735 0.963735 0.950375 S\n0.923536 0.923536 0.533810 S\n0.076464 0.076464 0.466190 S\n0.657333 0.657333 0.157567 S\n0.342667 0.342667 0.842433 S\n0.212238 0.212238 0.650870 S\n0.787762 0.787762 0.349130 S\n",
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"spacegroup": 12
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{
"id": "mp-1228116",
"created_at": "2022-09-04T14:40:58.631560Z",
"structure_string": "Ba1 Bi2 I2 O2\n1.0\n-2.417365 2.417365 12.619679\n2.417365 -2.417365 12.619679\n2.417365 2.417365 -12.619679\nBa Bi I O\n1 2 2 2\ndirect\n0.590666 0.590666 0.000000 Ba\n0.977519 0.977519 0.000000 Bi\n0.439340 0.439340 0.000000 Bi\n0.714297 0.714297 0.000000 I\n0.113166 0.113166 0.000000 I\n0.464456 0.964456 0.500000 O\n0.964456 0.464456 0.500000 O\n",
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"spacegroup": 107
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{
"id": "mp-1224125",
"created_at": "2022-09-04T14:40:58.635220Z",
"structure_string": "Hg2 Pd2 F8\n1.0\n5.572675 0.000000 0.000000\n0.000000 5.574289 0.000000\n0.000000 0.052316 5.637190\nHg Pd F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.828207 0.675809 0.846530 F\n0.328207 0.824191 0.153470 F\n0.154370 0.146363 0.670844 F\n0.654370 0.353637 0.329156 F\n0.171793 0.324191 0.153470 F\n0.671793 0.175809 0.846530 F\n0.845630 0.853637 0.329156 F\n0.345630 0.646363 0.670844 F\n",
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{
"id": "mp-1203754",
"created_at": "2022-09-04T14:40:58.642310Z",
"structure_string": "Sm4 In20 Ni11\n1.0\n2.126834 11.455081 0.000000\n-2.126834 11.455081 0.000000\n0.000000 9.597380 13.865397\nSm In Ni\n4 20 11\ndirect\n0.118842 0.118842 0.668102 Sm\n0.881158 0.881158 0.331898 Sm\n0.771717 0.771717 0.825792 Sm\n0.228283 0.228283 0.174208 Sm\n0.010038 0.010038 0.905643 In\n0.989962 0.989962 0.094357 In\n0.064200 0.064200 0.208611 In\n0.935800 0.935800 0.791389 In\n0.112203 0.112203 0.449948 In\n0.887797 0.887797 0.550052 In\n0.202358 0.202358 0.997204 In\n0.797642 0.797642 0.002796 In\n0.245999 0.245999 0.709366 In\n0.754001 0.754001 0.290634 In\n0.296770 0.296770 0.502209 In\n0.703230 0.703230 0.497791 In\n0.390430 0.390430 0.689349 In\n0.609570 0.609570 0.310651 In\n0.397243 0.397243 0.991147 In\n0.602757 0.602757 0.008853 In\n0.539013 0.539013 0.623461 In\n0.460987 0.460987 0.376539 In\n0.628625 0.628625 0.803321 In\n0.371375 0.371375 0.196679 In\n0.022604 0.022604 0.399916 Ni\n0.977396 0.977396 0.600084 Ni\n0.134165 0.134165 0.898205 Ni\n0.865835 0.865835 0.101795 Ni\n0.251103 0.251103 0.384589 Ni\n0.748897 0.748897 0.615411 Ni\n0.346398 0.346398 0.880907 Ni\n0.653602 0.653602 0.119093 Ni\n0.505051 0.505051 0.808636 Ni\n0.494949 0.494949 0.191364 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 35,
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{
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"structure_string": "Sr1 Si1 Ge1\n1.0\n2.167118 -3.753558 0.000000\n2.167118 3.753558 0.000000\n0.000000 0.000000 4.531548\nSr Si Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Ge\n",
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}