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{
"id": "mp-546079",
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"structure_string": "Mg2 C2 O6\n1.0\n2.925297 -4.254147 0.000000\n2.925297 4.254147 0.000000\n0.000000 0.000000 3.646814\nMg C O\n2 2 6\ndirect\n0.212427 0.787573 0.750000 Mg\n0.787573 0.212427 0.250000 Mg\n0.652548 0.652548 0.000000 C\n0.347452 0.347452 0.500000 C\n0.654060 0.893268 0.852531 O\n0.417192 0.582808 0.250000 O\n0.345940 0.106732 0.352531 O\n0.106732 0.345940 0.647469 O\n0.582808 0.417192 0.750000 O\n0.893268 0.654060 0.147469 O\n",
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{
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{
"id": "mp-1039914",
"created_at": "2022-09-04T14:48:31.647478Z",
"structure_string": "Ba1 Mg30 Si1 O32\n1.0\n8.724332 0.000000 0.000000\n0.000000 8.724332 0.000000\n0.000000 0.000000 8.621189\nBa Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262161 0.000000 0.242980 Mg\n0.262161 0.000000 0.757020 Mg\n0.737839 0.000000 0.242980 Mg\n0.737839 0.000000 0.757020 Mg\n0.251644 0.500000 0.248971 Mg\n0.251644 0.500000 0.751029 Mg\n0.748356 0.500000 0.248971 Mg\n0.748356 0.500000 0.751029 Mg\n0.000000 0.262161 0.242980 Mg\n0.000000 0.262161 0.757020 Mg\n0.500000 0.251644 0.248971 Mg\n0.500000 0.251644 0.751029 Mg\n0.000000 0.737839 0.242980 Mg\n0.000000 0.737839 0.757020 Mg\n0.500000 0.748356 0.248971 Mg\n0.500000 0.748356 0.751029 Mg\n0.251710 0.251710 0.000000 Mg\n0.258141 0.258141 0.500000 Mg\n0.748290 0.251710 0.000000 Mg\n0.741859 0.258141 0.500000 Mg\n0.251710 0.748290 0.000000 Mg\n0.258141 0.741859 0.500000 Mg\n0.748290 0.748290 0.000000 Mg\n0.741859 0.741859 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.267564 0.000000 O\n0.000000 0.278252 0.500000 O\n0.500000 0.253601 0.000000 O\n0.500000 0.256186 0.500000 O\n0.000000 0.732436 0.000000 O\n0.000000 0.721748 0.500000 O\n0.500000 0.746399 0.000000 O\n0.500000 0.743814 0.500000 O\n0.249203 0.249203 0.250456 O\n0.249203 0.249203 0.749544 O\n0.750797 0.249203 0.250456 O\n0.750797 0.249203 0.749544 O\n0.249203 0.750797 0.250456 O\n0.249203 0.750797 0.749544 O\n0.750797 0.750797 0.250456 O\n0.750797 0.750797 0.749544 O\n0.000000 0.000000 0.217289 O\n0.000000 0.000000 0.782711 O\n0.500000 0.000000 0.247094 O\n0.500000 0.000000 0.752906 O\n0.000000 0.500000 0.247094 O\n0.000000 0.500000 0.752906 O\n0.500000 0.500000 0.249252 O\n0.500000 0.500000 0.750748 O\n0.267564 0.000000 0.000000 O\n0.278252 0.000000 0.500000 O\n0.732436 0.000000 0.000000 O\n0.721748 0.000000 0.500000 O\n0.253601 0.500000 0.000000 O\n0.256186 0.500000 0.500000 O\n0.746399 0.500000 0.000000 O\n0.743814 0.500000 0.500000 O\n",
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"volume": 656.1929109634091,
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"formula_full": "Ba1 Mg30 Si1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -398.39507863,
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"spacegroup": 123
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{
"id": "mp-1041593",
"created_at": "2022-09-04T14:48:31.647429Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n-3.109620 3.163470 4.230313\n3.109620 -3.163470 4.230313\n3.109620 3.163470 -4.230313\nCa Cu O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.141427 0.891427 0.250000 Cu\n0.858573 0.108573 0.750000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.720408 0.216814 0.996406 O\n0.721388 0.229127 0.492262 O\n0.720408 0.724002 0.503594 O\n0.236865 0.229127 0.007738 O\n0.763135 0.770873 0.992262 O\n0.278612 0.770873 0.507738 O\n0.279592 0.275998 0.496406 O\n0.279592 0.783186 0.003594 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ca-Cu-O",
"density": 4.612140437331137,
"density_atomic": 0.08410552019256222,
"volume": 166.4575638786439,
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"formula_full": "Ca2 Cu4 O8",
"formula_reduced": "Ca(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.11519564,
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"updated_at": "2021-11-28T01:40:00.415000Z",
"spacegroup": 74
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{
"id": "mp-1213771",
"created_at": "2022-09-04T14:48:31.646977Z",
"structure_string": "Co6 Re8 B8\n1.0\n5.313924 0.000000 0.000000\n0.000000 5.313924 0.000000\n0.000000 0.000000 7.953877\nCo Re B\n6 8 8\ndirect\n0.161760 0.661760 0.500000 Co\n0.838240 0.338240 0.500000 Co\n0.338240 0.161760 0.500000 Co\n0.661760 0.838240 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.674381 0.174381 0.223277 Re\n0.325619 0.825619 0.776723 Re\n0.325619 0.825619 0.223277 Re\n0.825619 0.674381 0.223277 Re\n0.825619 0.674381 0.776723 Re\n0.674381 0.174381 0.776723 Re\n0.174381 0.325619 0.776723 Re\n0.174381 0.325619 0.223277 Re\n0.122452 0.622452 0.000000 B\n0.877548 0.377548 0.000000 B\n0.377548 0.122452 0.000000 B\n0.622452 0.877548 0.000000 B\n0.000000 0.000000 0.375201 B\n0.000000 0.000000 0.624799 B\n0.500000 0.500000 0.624799 B\n0.500000 0.500000 0.375201 B\n",
"nsites": 22,
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"elements": [
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"spacegroup": 127
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{
"id": "mp-1018682",
"created_at": "2022-09-04T14:48:31.630084Z",
"structure_string": "Dy2 Zn2 Ga2\n1.0\n2.208795 -3.825745 0.000000\n2.208795 3.825745 0.000000\n0.000000 0.000000 7.174843\nDy Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
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{
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"created_at": "2022-09-04T14:48:31.594870Z",
"structure_string": "Ti4 In6 Fe2 O20\n1.0\n10.225950 0.000000 0.000000\n0.000000 5.975068 0.000000\n0.000000 1.982331 6.196755\nTi In Fe O\n4 6 2 20\ndirect\n0.155210 0.302898 0.490889 Ti\n0.655210 0.697102 0.509111 Ti\n0.501367 0.255927 0.500229 Ti\n0.001367 0.744073 0.499771 Ti\n0.998356 0.249985 0.997836 In\n0.498356 0.750015 0.002164 In\n0.667730 0.228727 0.002196 In\n0.167730 0.771273 0.997804 In\n0.333396 0.269634 0.996842 In\n0.833396 0.730366 0.003158 In\n0.844350 0.192766 0.505620 Fe\n0.344350 0.807234 0.494380 Fe\n0.541337 0.943629 0.498361 O\n0.041337 0.056371 0.501639 O\n0.462355 0.554714 0.500908 O\n0.962355 0.445286 0.499092 O\n0.333149 0.890622 0.166675 O\n0.833149 0.109378 0.833325 O\n0.665701 0.612079 0.828693 O\n0.165701 0.387921 0.171307 O\n0.815770 0.857830 0.501428 O\n0.315770 0.142170 0.498572 O\n0.180499 0.627032 0.497221 O\n0.680499 0.372968 0.502779 O\n0.001038 0.863248 0.169547 O\n0.501038 0.136752 0.830453 O\n0.000860 0.639779 0.831752 O\n0.500860 0.360221 0.168248 O\n0.665934 0.829945 0.172176 O\n0.165934 0.170055 0.827824 O\n0.332949 0.665123 0.831119 O\n0.832949 0.334877 0.168881 O\n",
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{
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"structure_string": "Ce2 Ni4 Sb4\n1.0\n4.493524 0.000000 0.000000\n0.000000 4.493524 0.000000\n0.000000 0.000000 9.824046\nCe Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.239447 Ce\n0.500000 0.000000 0.760553 Ce\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.619386 Ni\n0.500000 0.000000 0.380614 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.873189 Sb\n0.500000 0.000000 0.126811 Sb\n",
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{
"id": "mp-17314",
"created_at": "2022-09-04T14:48:31.585242Z",
"structure_string": "Li2 Mo6 P6 O32\n1.0\n6.465724 0.000000 0.000000\n1.238587 7.834031 0.000000\n2.668151 1.891183 12.281792\nLi Mo P O\n2 6 6 32\ndirect\n0.580679 0.350060 0.318948 Li\n0.419321 0.649940 0.681052 Li\n0.961961 0.798677 0.847878 Mo\n0.038039 0.201323 0.152122 Mo\n0.601962 0.249724 0.834480 Mo\n0.398038 0.750276 0.165520 Mo\n0.792949 0.787703 0.472933 Mo\n0.207051 0.212297 0.527067 Mo\n0.945588 0.509329 0.687452 P\n0.054412 0.490671 0.312548 P\n0.692666 0.159907 0.566853 P\n0.307334 0.840093 0.433147 P\n0.439949 0.844487 0.889509 P\n0.560051 0.155513 0.110491 P\n0.624878 0.214155 0.679757 O\n0.375122 0.785845 0.320243 O\n0.857325 0.382828 0.788798 O\n0.142675 0.617172 0.211202 O\n0.434269 0.040368 0.882597 O\n0.565731 0.959632 0.117403 O\n0.628476 0.241722 0.992850 O\n0.371524 0.758278 0.007150 O\n0.409287 0.423146 0.825804 O\n0.590713 0.576854 0.174196 O\n0.664135 0.760981 0.837715 O\n0.335865 0.239019 0.162285 O\n0.207066 0.052865 0.636684 O\n0.792934 0.947135 0.363316 O\n0.903995 0.225988 0.507144 O\n0.096005 0.774012 0.492856 O\n0.528534 0.248946 0.493587 O\n0.471466 0.751054 0.506413 O\n0.292226 0.038501 0.417158 O\n0.707774 0.961499 0.582842 O\n0.132060 0.418699 0.612198 O\n0.867940 0.581301 0.387802 O\n0.235082 0.397985 0.372189 O\n0.764918 0.602015 0.627811 O\n0.060715 0.285752 0.018129 O\n0.939285 0.714248 0.981871 O\n0.949101 0.355976 0.268915 O\n0.050899 0.644024 0.731085 O\n0.715897 0.195646 0.179827 O\n0.284103 0.804354 0.820173 O\n0.122446 0.978286 0.158091 O\n0.877554 0.021714 0.841909 O\n",
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{
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"structure_string": "Na4 Li2 Cu2 P8 O24\n1.0\n0.455626 -0.644793 -8.072611\n-3.233347 -8.018584 -0.022397\n-8.638016 -0.369999 0.022397\nNa Li Cu P O\n4 2 2 8 24\ndirect\n0.709337 0.465813 0.818925 Na\n0.814976 0.822361 0.454823 Na\n0.209337 0.181075 0.534187 Na\n0.314976 0.545177 0.177639 Na\n0.456987 0.905534 0.817402 Li\n0.956985 0.182600 0.094461 Li\n0.109576 0.840204 0.858171 Cu\n0.609576 0.141829 0.159796 Cu\n0.324360 0.214254 0.915438 P\n0.134777 0.561744 0.756068 P\n0.390617 0.774908 0.551778 P\n0.824360 0.084562 0.785745 P\n0.192769 0.923987 0.213218 P\n0.634777 0.243932 0.438256 P\n0.890617 0.448222 0.225092 P\n0.692769 0.786782 0.076013 P\n0.737329 0.908829 0.881539 O\n0.191318 0.606160 0.902339 O\n0.473481 0.294283 0.954762 O\n0.176623 0.359093 0.814026 O\n0.844371 0.179010 0.895557 O\n0.345856 0.908175 0.616038 O\n0.344371 0.104443 0.820990 O\n0.958035 0.600141 0.685072 O\n0.255749 0.633489 0.604071 O\n0.562432 0.689392 0.595072 O\n0.676623 0.185974 0.640907 O\n0.973481 0.045238 0.705717 O\n0.043493 0.960493 0.291958 O\n0.354995 0.854380 0.346713 O\n0.458035 0.314928 0.399859 O\n0.755749 0.395929 0.366511 O\n0.062432 0.404928 0.310608 O\n0.687100 0.886148 0.182411 O\n0.691318 0.097661 0.393840 O\n0.187100 0.817589 0.113852 O\n0.854995 0.653287 0.145620 O\n0.543493 0.708042 0.039507 O\n0.845856 0.383962 0.091825 O\n0.237329 0.118461 0.091171 O\n",
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],
"chemical_system": "Cu-Li-Na-O-P",
"density": 2.61434620073552,
"density_atomic": 0.07282896304999754,
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"volume_molar": 8.268881647903957,
"formula_full": "Na4 Li2 Cu2 P8 O24",
"formula_reduced": "Na2LiCu(PO3)4",
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"energy_uncorrected": -261.4251026,
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"updated_at": "2021-11-28T01:39:56.112000Z",
"spacegroup": 9
},
{
"id": "mp-1383356",
"created_at": "2022-09-04T14:48:31.571258Z",
"structure_string": "Ba1 Hf1 S3\n1.0\n3.544187 -3.543376 0.000000\n3.544187 3.543376 0.000000\n0.001623 0.000000 5.011664\nBa Hf S\n1 1 3\ndirect\n0.008628 0.008628 0.008628 Ba\n0.510476 0.510476 0.510476 Hf\n0.011417 0.513143 0.513143 S\n0.513143 0.513143 0.011417 S\n0.513143 0.011417 0.513143 S\n",
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],
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"density": 5.435170255671467,
"density_atomic": 0.039721367758135714,
"volume": 125.8768336086791,
"volume_molar": 15.160960208291286,
"formula_full": "Ba1 Hf1 S3",
"formula_reduced": "BaHfS3",
"formula_anonymous": "ABC3",
"energy": -34.84593258,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -33.33693258,
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"total_magnetization": 3.39e-05,
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"updated_at": "2021-11-28T01:39:54.334000Z",
"spacegroup": 221
},
{
"id": "mp-1229080",
"created_at": "2022-09-04T14:48:31.571125Z",
"structure_string": "Ce5 Cu19 P12\n1.0\n10.901593 6.292987 0.000000\n-10.901593 6.292987 0.000000\n0.000000 0.024315 3.888908\nCe Cu P\n5 19 12\ndirect\n0.333543 0.666734 0.000313 Ce\n0.666734 0.333543 0.000313 Ce\n0.186289 0.000114 0.500478 Ce\n0.813725 0.813725 0.501719 Ce\n0.000114 0.186289 0.500478 Ce\n0.360372 0.881828 0.491394 Cu\n0.521403 0.639556 0.512789 Cu\n0.118036 0.478384 0.488029 Cu\n0.639556 0.521403 0.512789 Cu\n0.478384 0.118036 0.488029 Cu\n0.881828 0.360372 0.491394 Cu\n0.173590 0.793562 0.005078 Cu\n0.620580 0.827345 0.004982 Cu\n0.206448 0.380048 0.995169 Cu\n0.827345 0.620580 0.004982 Cu\n0.380048 0.206448 0.995169 Cu\n0.793562 0.173590 0.005078 Cu\n0.000077 0.000077 0.001274 Cu\n0.999996 0.711668 0.496026 Cu\n0.711668 0.999996 0.496026 Cu\n0.288072 0.288072 0.503586 Cu\n0.999558 0.544884 0.921507 Cu\n0.544884 0.999558 0.921507 Cu\n0.454699 0.454699 0.080453 Cu\n0.175573 0.175573 0.002249 P\n0.999946 0.824575 0.998411 P\n0.824575 0.999946 0.998411 P\n0.311624 0.484988 0.496268 P\n0.173371 0.688229 0.505772 P\n0.515282 0.826749 0.503176 P\n0.688229 0.173371 0.505772 P\n0.826749 0.515282 0.503176 P\n0.484988 0.311624 0.496268 P\n0.361499 0.999920 0.997650 P\n0.638569 0.638569 0.005241 P\n0.999920 0.361499 0.997650 P\n",
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],
"chemical_system": "Ce-Cu-P",
"density": 7.094319438488855,
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"volume": 533.5860457347702,
"volume_molar": 8.92591743051829,
"formula_full": "Ce5 Cu19 P12",
"formula_reduced": "Ce5Cu19P12",
"formula_anonymous": "A5B12C19",
"energy": -191.57225685,
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"updated_at": "2021-11-28T01:39:55.834000Z",
"spacegroup": 8
}
]
}