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{
"id": "mp-780131",
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"structure_string": "Li7 Mn1 Ni3 P6 O24\n1.0\n7.564035 -4.383453 0.000000\n7.564035 4.383453 0.000000\n5.023770 0.000000 7.154790\nLi Mn Ni P O\n7 1 3 6 24\ndirect\n0.722278 0.327462 0.149047 Li\n0.149047 0.722278 0.327462 Li\n0.327462 0.149047 0.722278 Li\n0.484254 0.484254 0.484254 Li\n0.720667 0.889512 0.235244 Li\n0.889512 0.235244 0.720667 Li\n0.235244 0.720667 0.889512 Li\n0.853899 0.853899 0.853899 Mn\n0.350503 0.350503 0.350503 Ni\n0.144534 0.144534 0.144534 Ni\n0.642077 0.642077 0.642077 Ni\n0.468798 0.740354 0.042521 P\n0.740354 0.042521 0.468798 P\n0.042521 0.468798 0.740354 P\n0.958140 0.546100 0.239081 P\n0.239081 0.958140 0.546100 P\n0.546100 0.239081 0.958140 P\n0.278388 0.895750 0.084932 O\n0.468865 0.562508 0.220563 O\n0.639483 0.780164 0.006331 O\n0.709654 0.878936 0.478722 O\n0.895750 0.084932 0.278388 O\n0.562508 0.220563 0.468865 O\n0.878936 0.478722 0.709654 O\n0.220563 0.468865 0.562508 O\n0.981124 0.376698 0.212414 O\n0.961682 0.725570 0.054686 O\n0.478722 0.709654 0.878936 O\n0.212414 0.981124 0.376698 O\n0.780164 0.006331 0.639483 O\n0.531314 0.277468 0.120374 O\n0.084932 0.278388 0.895750 O\n0.006331 0.639483 0.780164 O\n0.763678 0.602023 0.384917 O\n0.120374 0.531314 0.277468 O\n0.384917 0.763678 0.602023 O\n0.054686 0.961682 0.725570 O\n0.277468 0.120374 0.531314 O\n0.376698 0.212414 0.981124 O\n0.602023 0.384917 0.763678 O\n0.725570 0.054686 0.961682 O\n",
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"formula_full": "Li7 Mn1 Ni3 P6 O24",
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},
{
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"structure_string": "Tm1 B2\n1.0\n1.631820 -2.826394 0.000000\n1.631820 2.826394 0.000000\n0.000000 0.000000 3.765877\nTm B\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
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"formula_full": "Tm1 B2",
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"energy": -19.79138311,
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"spacegroup": 191
},
{
"id": "mp-1192734",
"created_at": "2022-09-04T14:46:11.381298Z",
"structure_string": "Tm8 Pb4 Se16\n1.0\n0.000000 0.000000 4.099746\n12.565857 0.000000 0.000000\n0.000000 14.961222 0.000000\nTm Pb Se\n8 4 16\ndirect\n0.250000 0.572540 0.100257 Tm\n0.250000 0.072540 0.399743 Tm\n0.750000 0.427460 0.899743 Tm\n0.750000 0.927460 0.600257 Tm\n0.250000 0.571547 0.606888 Tm\n0.250000 0.071547 0.893112 Tm\n0.750000 0.428453 0.393112 Tm\n0.750000 0.928453 0.106888 Tm\n0.250000 0.728600 0.836777 Pb\n0.250000 0.228600 0.663223 Pb\n0.750000 0.271400 0.163223 Pb\n0.750000 0.771400 0.336777 Pb\n0.250000 0.865922 0.478709 Se\n0.250000 0.365922 0.021291 Se\n0.750000 0.134078 0.521291 Se\n0.750000 0.634078 0.978709 Se\n0.250000 0.783025 0.173171 Se\n0.250000 0.283025 0.326829 Se\n0.750000 0.216975 0.826829 Se\n0.750000 0.716975 0.673171 Se\n0.250000 0.580997 0.418704 Se\n0.250000 0.080998 0.081296 Se\n0.750000 0.419002 0.581296 Se\n0.750000 0.919003 0.918704 Se\n0.250000 0.494333 0.787074 Se\n0.250000 0.994333 0.712926 Se\n0.750000 0.505667 0.212926 Se\n0.750000 0.005667 0.287074 Se\n",
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"spacegroup": 62
},
{
"id": "mp-11701",
"created_at": "2022-09-04T14:46:16.902024Z",
"structure_string": "Yb2 Cu2 Sb2\n1.0\n2.253325 -3.902873 0.000000\n2.253325 3.902873 0.000000\n0.000000 0.000000 7.454987\nYb Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.734808 Yb\n0.000000 0.000000 0.234808 Yb\n0.666667 0.333333 0.552331 Cu\n0.333333 0.666667 0.052331 Cu\n0.333333 0.666667 0.463861 Sb\n0.666667 0.333333 0.963861 Sb\n",
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"Sb"
],
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"density_atomic": 0.04575790261137788,
"volume": 131.12489116815587,
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"formula_full": "Yb2 Cu2 Sb2",
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"updated_at": "2021-11-28T01:37:28.129000Z",
"spacegroup": 186
},
{
"id": "mp-1039951",
"created_at": "2022-09-04T14:46:11.382904Z",
"structure_string": "Rb1 Ce1 Mg30 O32\n1.0\n8.696206 0.000000 0.000000\n0.000000 8.696206 0.000000\n0.000000 0.000000 8.784495\nRb Ce Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262068 0.256316 Mg\n0.000000 0.262068 0.743684 Mg\n0.000000 0.737932 0.256316 Mg\n0.000000 0.737932 0.743684 Mg\n0.500000 0.251336 0.251481 Mg\n0.500000 0.251336 0.748519 Mg\n0.500000 0.748664 0.251481 Mg\n0.500000 0.748664 0.748519 Mg\n0.262068 0.000000 0.256316 Mg\n0.262068 0.000000 0.743684 Mg\n0.251336 0.500000 0.251481 Mg\n0.251336 0.500000 0.748519 Mg\n0.737932 0.000000 0.256316 Mg\n0.737932 0.000000 0.743684 Mg\n0.748664 0.500000 0.251481 Mg\n0.748664 0.500000 0.748519 Mg\n0.257789 0.257789 0.000000 Mg\n0.253961 0.253961 0.500000 Mg\n0.257789 0.742211 0.000000 Mg\n0.253961 0.746039 0.500000 Mg\n0.742211 0.257789 0.000000 Mg\n0.746039 0.253961 0.500000 Mg\n0.742211 0.742211 0.000000 Mg\n0.746039 0.746039 0.500000 Mg\n0.267830 0.000000 0.000000 O\n0.279972 0.000000 0.500000 O\n0.253693 0.500000 0.000000 O\n0.255916 0.500000 0.500000 O\n0.732170 0.000000 0.000000 O\n0.720028 0.000000 0.500000 O\n0.746307 0.500000 0.000000 O\n0.744084 0.500000 0.500000 O\n0.249056 0.249056 0.249712 O\n0.249056 0.249056 0.750288 O\n0.249056 0.750944 0.249712 O\n0.249056 0.750944 0.750288 O\n0.750944 0.249056 0.249712 O\n0.750944 0.249056 0.750288 O\n0.750944 0.750944 0.249712 O\n0.750944 0.750944 0.750288 O\n0.000000 0.000000 0.238362 O\n0.000000 0.000000 0.761638 O\n0.000000 0.500000 0.246161 O\n0.000000 0.500000 0.753839 O\n0.500000 0.000000 0.246161 O\n0.500000 0.000000 0.753839 O\n0.500000 0.500000 0.248315 O\n0.500000 0.500000 0.751685 O\n0.000000 0.267830 0.000000 O\n0.000000 0.279972 0.500000 O\n0.000000 0.732170 0.000000 O\n0.000000 0.720028 0.500000 O\n0.500000 0.253693 0.000000 O\n0.500000 0.255916 0.500000 O\n0.500000 0.746307 0.000000 O\n0.500000 0.744084 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"density_atomic": 0.09633931100958873,
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"formula_full": "Rb1 Ce1 Mg30 O32",
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"energy": -399.99085101,
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"spacegroup": 123
},
{
"id": "mp-27394",
"created_at": "2022-09-04T14:46:11.386353Z",
"structure_string": "Cs4 Sn4 Cl12\n1.0\n7.912533 0.000000 0.000000\n0.000000 5.848003 0.000000\n0.000000 5.058585 16.338778\nCs Sn Cl\n4 4 12\ndirect\n0.007226 0.599364 0.652023 Cs\n0.507226 0.400636 0.847977 Cs\n0.992774 0.400636 0.347977 Cs\n0.492774 0.599364 0.152023 Cs\n0.957432 0.868802 0.886892 Sn\n0.457432 0.131198 0.613108 Sn\n0.042568 0.131198 0.113108 Sn\n0.542568 0.868802 0.386892 Sn\n0.967269 0.433562 0.875289 Cl\n0.467269 0.566438 0.624711 Cl\n0.032731 0.566438 0.124711 Cl\n0.532731 0.433562 0.375289 Cl\n0.667018 0.810548 0.954627 Cl\n0.167018 0.189452 0.545373 Cl\n0.332982 0.189452 0.045373 Cl\n0.832982 0.810548 0.454627 Cl\n0.688859 0.020786 0.246865 Cl\n0.188859 0.979214 0.253135 Cl\n0.311141 0.979214 0.753135 Cl\n0.811141 0.020786 0.746865 Cl\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:46:11.393208Z",
"structure_string": "Mg4 P8 O40\n1.0\n-5.072177 5.072177 9.992670\n5.072177 -5.072177 9.992670\n5.072177 5.072177 -9.992670\nMg P O\n4 8 40\ndirect\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.615538 0.990538 P\n0.625000 0.634462 0.509462 P\n0.125000 0.115538 0.490538 P\n0.625000 0.134462 0.009462 P\n0.384462 0.375000 0.509462 P\n0.365538 0.875000 0.990538 P\n0.884462 0.375000 0.009462 P\n0.865538 0.875000 0.490538 P\n0.351061 0.851061 0.500000 O\n0.851061 0.351061 0.500000 O\n0.398939 0.398939 0.000000 O\n0.898939 0.898939 0.000000 O\n0.148939 0.648939 0.500000 O\n0.648939 0.148939 0.500000 O\n0.601061 0.601061 0.000000 O\n0.101061 0.101061 0.000000 O\n0.050446 0.740181 0.291381 O\n0.550446 0.259065 0.310266 O\n0.301201 0.490935 0.791381 O\n0.801201 0.009819 0.810266 O\n0.448799 0.759065 0.708619 O\n0.948799 0.240181 0.689734 O\n0.699554 0.509819 0.208619 O\n0.199554 0.990935 0.189734 O\n0.259819 0.551201 0.310266 O\n0.740935 0.051201 0.291381 O\n0.509065 0.300446 0.810266 O\n0.990181 0.800446 0.791381 O\n0.240935 0.949554 0.689734 O\n0.759819 0.449554 0.708619 O\n0.490181 0.698799 0.189734 O\n0.009065 0.198799 0.208619 O\n0.075597 0.598614 0.830618 O\n0.575597 0.744980 0.476984 O\n0.982004 0.005020 0.330618 O\n0.482004 0.151386 0.976984 O\n0.767996 0.244980 0.169382 O\n0.267996 0.098614 0.523016 O\n0.674403 0.651386 0.669382 O\n0.174403 0.505020 0.023016 O\n0.401386 0.232004 0.476984 O\n0.255020 0.732004 0.830618 O\n0.994980 0.325597 0.976984 O\n0.848614 0.825597 0.330618 O\n0.755020 0.924403 0.523016 O\n0.901386 0.424403 0.169382 O\n0.348614 0.017996 0.023016 O\n0.494980 0.517996 0.669382 O\n",
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"volume": 1028.3248657336533,
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"formula_full": "Mg4 P8 O40",
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{
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"structure_string": "Nd1 Co4 P12\n1.0\n-3.910330 3.910330 3.910330\n3.910330 -3.910330 3.910330\n3.910330 3.910330 -3.910330\nNd Co P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.352762 0.205524 0.852761 P\n0.647238 0.794476 0.147239 P\n0.647238 0.499999 0.852761 P\n0.352762 0.500001 0.147239 P\n0.205524 0.852761 0.352762 P\n0.794476 0.147239 0.647238 P\n0.499999 0.852761 0.647238 P\n0.500001 0.147239 0.352762 P\n0.852761 0.352762 0.205524 P\n0.147239 0.647238 0.794476 P\n0.852761 0.647238 0.499999 P\n0.147239 0.352762 0.500001 P\n",
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{
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],
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},
{
"id": "mp-1198824",
"created_at": "2022-09-04T14:46:11.415850Z",
"structure_string": "Er10 Mn13 C18\n1.0\n-5.008303 5.008303 5.008303\n5.008303 -5.008303 5.008303\n5.008303 5.008303 -5.008303\nEr Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Er\n0.750000 0.500000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.500000 0.250000 0.750000 Er\n0.750000 0.250000 0.500000 Er\n0.409697 0.000000 0.000000 Er\n0.000000 0.409697 0.000000 Er\n0.000000 0.000000 0.409697 Er\n0.590303 0.590303 0.590303 Er\n0.000000 0.000000 0.000000 Mn\n0.665906 0.819091 0.000000 Mn\n0.846815 0.180909 0.180909 Mn\n0.665906 0.000000 0.819091 Mn\n0.819091 0.665906 0.000000 Mn\n0.000000 0.665906 0.819091 Mn\n0.180909 0.846815 0.180909 Mn\n0.180909 0.180909 0.846815 Mn\n0.000000 0.819091 0.665906 Mn\n0.819091 0.000000 0.665906 Mn\n0.334094 0.334094 0.153185 Mn\n0.153185 0.334094 0.334094 Mn\n0.334094 0.153185 0.334094 Mn\n0.703194 0.220277 0.000000 C\n0.482917 0.779723 0.779723 C\n0.703194 0.000000 0.220277 C\n0.220277 0.703194 0.000000 C\n0.000000 0.703194 0.220277 C\n0.779723 0.482917 0.779723 C\n0.779723 0.779723 0.482917 C\n0.000000 0.220277 0.703194 C\n0.220277 0.000000 0.703194 C\n0.296806 0.296806 0.517083 C\n0.517083 0.296806 0.296806 C\n0.296806 0.517083 0.296806 C\n0.569124 0.569124 0.000000 C\n0.000000 0.430876 0.430876 C\n0.569124 0.000000 0.569124 C\n0.000000 0.569124 0.569124 C\n0.430876 0.000000 0.430876 C\n0.430876 0.430876 0.000000 C\n",
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"elements": [
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],
"chemical_system": "C-Er-Mn",
"density": 8.60176712695727,
"density_atomic": 0.08159284538978129,
"volume": 502.4950386781689,
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"formula_full": "Er10 Mn13 C18",
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"energy": -344.59219973,
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"updated_at": "2021-11-28T01:37:22.596000Z",
"spacegroup": 217
},
{
"id": "mp-1176212",
"created_at": "2022-09-04T14:46:11.391160Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.983315 0.000000 0.000000\n-1.302109 4.937849 0.000000\n-1.105718 -0.858684 19.637132\nLi Mn Co O\n9 2 5 16\ndirect\n0.329058 0.573521 0.063959 Li\n0.936632 0.686994 0.187183 Li\n0.562176 0.812093 0.313958 Li\n0.189786 0.936049 0.438843 Li\n0.812875 0.065672 0.563332 Li\n0.442823 0.183444 0.688691 Li\n0.059661 0.301978 0.812814 Li\n0.656435 0.427385 0.930361 Li\n0.393761 0.891739 0.873559 Li\n0.001035 0.001837 0.994987 Mn\n0.249651 0.252680 0.250714 Mn\n0.613116 0.115808 0.125147 Co\n0.877814 0.377297 0.377816 Co\n0.502466 0.501600 0.501493 Co\n0.130379 0.622061 0.626509 Co\n0.757402 0.753416 0.754268 Co\n0.624644 0.244903 0.030641 O\n0.254787 0.384924 0.157100 O\n0.940036 0.520245 0.285118 O\n0.517808 0.637023 0.410944 O\n0.183036 0.761063 0.534463 O\n0.768789 0.882178 0.661479 O\n0.422855 0.005127 0.777387 O\n0.037162 0.158791 0.912469 O\n0.975767 0.861748 0.090514 O\n0.555020 0.979975 0.215662 O\n0.231589 0.112521 0.342321 O\n0.816553 0.238981 0.467882 O\n0.484811 0.360830 0.590525 O\n0.069376 0.488249 0.715529 O\n0.716851 0.600123 0.832300 O\n0.385843 0.759744 0.972037 O\n",
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],
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"volume": 289.27771358852175,
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"formula_full": "Li9 Mn2 Co5 O16",
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},
{
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"structure_string": "K2 P2 O6\n1.0\n5.137589 0.000000 0.000000\n0.642293 6.006066 0.000000\n0.910068 2.738109 5.750851\nK P O\n2 2 6\ndirect\n0.289736 0.333776 0.941796 K\n0.710264 0.666224 0.058204 K\n0.052717 0.156809 0.572268 P\n0.947283 0.843191 0.427732 P\n0.152931 0.375433 0.355719 O\n0.696522 0.973283 0.280477 O\n0.224693 0.814563 0.939178 O\n0.775307 0.185437 0.060822 O\n0.303478 0.026717 0.719523 O\n0.847069 0.624567 0.644281 O\n",
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],
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"density": 2.209724067552987,
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"volume": 177.45227608604674,
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"formula_full": "K2 P2 O6",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -54.70951085,
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}
]
}