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{
"id": "mp-1369722",
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"structure_string": "Li5 Fe3 Cu2 O10\n1.0\n5.117355 0.000000 0.000000\n-0.891808 5.054455 0.000000\n-1.671307 -2.875543 7.168264\nLi Fe Cu O\n5 3 2 10\ndirect\n0.798304 0.488198 0.414480 Li\n0.606812 0.508699 0.776377 Li\n0.000000 0.000000 0.500000 Li\n0.393188 0.491301 0.223623 Li\n0.201696 0.511802 0.585520 Li\n0.000000 0.500000 0.000000 Fe\n0.801816 0.005042 0.885665 Fe\n0.198184 0.994958 0.114335 Fe\n0.407204 0.006388 0.689524 Cu\n0.592796 0.993612 0.310476 Cu\n0.186656 0.244892 0.861776 O\n0.389861 0.766642 0.945461 O\n0.591186 0.768361 0.544574 O\n0.999803 0.249103 0.232708 O\n0.786435 0.235046 0.661918 O\n0.213565 0.764954 0.338082 O\n0.000197 0.750897 0.767292 O\n0.408814 0.231639 0.455426 O\n0.610139 0.233358 0.054539 O\n0.813344 0.755108 0.138224 O\n",
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{
"id": "mp-1185255",
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"structure_string": "Li6 Rh2\n1.0\n2.679876 -4.641682 0.000000\n2.679876 4.641682 0.000000\n0.000000 0.000000 4.481025\nLi Rh\n6 2\ndirect\n0.174443 0.348885 0.250000 Li\n0.651115 0.825557 0.250000 Li\n0.174443 0.825557 0.250000 Li\n0.825557 0.651115 0.750000 Li\n0.348885 0.174443 0.750000 Li\n0.825557 0.174443 0.750000 Li\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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"formula_full": "Li6 Rh2",
"formula_reduced": "Li3Rh",
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},
{
"id": "mp-1229156",
"created_at": "2022-09-04T14:40:17.675751Z",
"structure_string": "Cs3 Se2 O8\n1.0\n3.241003 5.588570 0.000000\n-3.241003 5.588570 0.000000\n0.000000 3.992618 7.970211\nCs Se O\n3 2 8\ndirect\n0.001733 0.998267 0.000000 Cs\n0.204157 0.208542 0.381369 Cs\n0.791458 0.795843 0.618631 Cs\n0.396485 0.416322 0.766742 Se\n0.583678 0.603515 0.233258 Se\n0.275538 0.708419 0.308416 O\n0.711103 0.295576 0.281290 O\n0.702790 0.709939 0.308074 O\n0.704424 0.288897 0.718710 O\n0.291581 0.724462 0.691584 O\n0.290061 0.297210 0.691926 O\n0.280550 0.371559 0.976532 O\n0.628441 0.719450 0.023468 O\n",
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"formula_full": "Cs3 Se2 O8",
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"updated_at": "2021-11-28T01:35:02.833000Z",
"spacegroup": 5
},
{
"id": "mp-1191653",
"created_at": "2022-09-04T14:40:17.682482Z",
"structure_string": "Li18 As6\n1.0\n3.779026 -6.545465 0.000000\n3.779026 6.545465 0.000000\n0.000000 0.000000 7.564561\nLi As\n18 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.286783 Li\n0.666667 0.333333 0.786783 Li\n0.333333 0.666667 0.713217 Li\n0.333333 0.666667 0.213217 Li\n0.645117 0.976768 0.411190 Li\n0.331651 0.354883 0.411190 Li\n0.023232 0.668349 0.411190 Li\n0.645117 0.668349 0.911190 Li\n0.023232 0.354883 0.911190 Li\n0.331651 0.976768 0.911190 Li\n0.354883 0.023232 0.588810 Li\n0.668349 0.645117 0.588810 Li\n0.976768 0.331651 0.588810 Li\n0.354883 0.331651 0.088810 Li\n0.976768 0.645117 0.088810 Li\n0.668349 0.023232 0.088810 Li\n0.321873 0.000000 0.250000 As\n0.678127 0.678127 0.250000 As\n0.000000 0.321873 0.250000 As\n0.321873 0.321873 0.750000 As\n0.000000 0.678127 0.750000 As\n0.678127 0.000000 0.750000 As\n",
"nsites": 24,
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"elements": [
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"chemical_system": "As-Li",
"density": 2.549062753030389,
"density_atomic": 0.06413234672295684,
"volume": 374.22613121700954,
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"formula_full": "Li18 As6",
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"spacegroup": 165
},
{
"id": "mp-1047869",
"created_at": "2022-09-04T14:40:17.683507Z",
"structure_string": "Ca2 Cr6 P6 O26\n1.0\n6.367894 0.000000 0.000000\n0.000000 7.582753 0.000000\n0.000000 1.839190 10.175510\nCa Cr P O\n2 6 6 26\ndirect\n0.750000 0.342158 0.195407 Ca\n0.250000 0.657842 0.804593 Ca\n0.250000 0.641317 0.200312 Cr\n0.750000 0.358683 0.799688 Cr\n0.250000 0.224689 0.439502 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.775311 0.560498 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.790317 0.485733 P\n0.750000 0.209683 0.514267 P\n0.250000 0.259752 0.764046 P\n0.750000 0.740248 0.235954 P\n0.750000 0.686481 0.886884 P\n0.250000 0.313519 0.113116 P\n0.750000 0.643788 0.743429 O\n0.560686 0.248058 0.416985 O\n0.250000 0.203008 0.630533 O\n0.547052 0.790469 0.905150 O\n0.750000 0.340091 0.611667 O\n0.750000 0.122784 0.905261 O\n0.250000 0.659909 0.388333 O\n0.047052 0.209531 0.094850 O\n0.250000 0.983537 0.407476 O\n0.750000 0.016463 0.592524 O\n0.062123 0.378501 0.788590 O\n0.250000 0.877216 0.094739 O\n0.562123 0.621499 0.211410 O\n0.750000 0.492093 0.965157 O\n0.750000 0.796992 0.369467 O\n0.452948 0.209531 0.094850 O\n0.939314 0.248058 0.416985 O\n0.439314 0.751942 0.583015 O\n0.437877 0.378501 0.788590 O\n0.250000 0.356212 0.256571 O\n0.750000 0.916147 0.126852 O\n0.250000 0.083853 0.873148 O\n0.937877 0.621499 0.211410 O\n0.952948 0.790469 0.905150 O\n0.060686 0.751942 0.583015 O\n0.250000 0.507907 0.034843 O\n",
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"density_atomic": 0.08141062161532125,
"volume": 491.33637855029116,
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"formula_full": "Ca2 Cr6 P6 O26",
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},
{
"id": "mp-1377677",
"created_at": "2022-09-04T14:40:17.685296Z",
"structure_string": "Ca4 Sn4 O10\n1.0\n4.173695 0.000000 0.000000\n0.000000 5.582383 0.000000\n0.000000 0.000000 10.566268\nCa Sn O\n4 4 10\ndirect\n0.000000 0.655048 0.359551 Ca\n0.000000 0.344952 0.640449 Ca\n0.000000 0.155048 0.140449 Ca\n0.000000 0.844952 0.859551 Ca\n0.500000 0.669391 0.105967 Sn\n0.500000 0.330609 0.894033 Sn\n0.500000 0.830609 0.605967 Sn\n0.500000 0.169391 0.394033 Sn\n0.500000 0.000000 0.000000 O\n0.500000 0.648163 0.780520 O\n0.500000 0.148163 0.719480 O\n0.500000 0.851837 0.280520 O\n0.000000 0.775187 0.620878 O\n0.000000 0.224813 0.379122 O\n0.500000 0.351837 0.219480 O\n0.000000 0.724813 0.120878 O\n0.500000 0.500000 0.500000 O\n0.000000 0.275187 0.879122 O\n",
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"elements": [
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],
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"density": 5.363323777358998,
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"volume": 246.18521116040083,
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"formula_full": "Ca4 Sn4 O10",
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{
"id": "mp-1200557",
"created_at": "2022-09-04T14:40:17.685837Z",
"structure_string": "Cs4 V4 N8 O32\n1.0\n6.712027 0.000000 0.000000\n0.000000 8.064220 0.000000\n0.000000 0.000000 15.557903\nCs V N O\n4 4 8 32\ndirect\n0.750809 0.648852 0.342931 Cs\n0.749191 0.351148 0.842931 Cs\n0.250809 0.851148 0.657069 Cs\n0.249191 0.148852 0.157069 Cs\n0.350470 0.310779 0.477071 V\n0.149530 0.689221 0.977071 V\n0.850470 0.189221 0.522929 V\n0.649530 0.810779 0.022929 V\n0.132171 0.627446 0.159007 N\n0.367829 0.372554 0.659007 N\n0.632171 0.872554 0.840993 N\n0.867829 0.127446 0.340993 N\n0.372552 0.988513 0.390570 N\n0.127448 0.011487 0.890570 N\n0.872552 0.511487 0.609430 N\n0.627448 0.488513 0.109430 N\n0.313480 0.469253 0.415763 O\n0.186520 0.530747 0.915763 O\n0.813480 0.030747 0.584237 O\n0.686520 0.969253 0.084237 O\n0.614526 0.286035 0.486853 O\n0.885474 0.713965 0.986853 O\n0.114526 0.213965 0.513147 O\n0.385474 0.786035 0.013147 O\n0.834668 0.045566 0.414415 O\n0.665332 0.954434 0.914415 O\n0.334668 0.454434 0.585585 O\n0.165332 0.545566 0.085585 O\n0.091023 0.777501 0.154329 O\n0.408977 0.222499 0.654329 O\n0.591023 0.722499 0.845671 O\n0.908977 0.277501 0.345671 O\n0.143177 0.545945 0.226206 O\n0.356823 0.454055 0.726206 O\n0.643177 0.954055 0.773794 O\n0.856823 0.045945 0.273794 O\n0.659262 0.648923 0.125151 O\n0.840738 0.351077 0.625151 O\n0.159262 0.851077 0.874849 O\n0.340738 0.148923 0.374849 O\n0.405415 0.944234 0.465847 O\n0.094585 0.055766 0.965847 O\n0.905415 0.555766 0.534153 O\n0.594585 0.444234 0.034153 O\n0.368197 0.894599 0.327477 O\n0.131803 0.105401 0.827477 O\n0.868197 0.605401 0.672523 O\n0.631803 0.394599 0.172523 O\n",
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{
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"structure_string": "Cs4 Fe4 I16\n1.0\n19.001202 0.000000 0.000000\n0.000000 7.554503 0.000000\n0.000000 2.648506 8.243866\nCs Fe I\n4 4 16\ndirect\n0.366968 0.181280 0.703480 Cs\n0.633032 0.818720 0.296520 Cs\n0.133032 0.181280 0.203480 Cs\n0.866968 0.818720 0.796520 Cs\n0.127092 0.811763 0.794996 Fe\n0.627092 0.188237 0.705004 Fe\n0.872908 0.188237 0.205004 Fe\n0.372908 0.811763 0.294996 Fe\n0.944509 0.271481 0.422341 I\n0.348460 0.164067 0.204463 I\n0.743844 0.361231 0.654424 I\n0.651540 0.835933 0.795537 I\n0.243844 0.638769 0.845576 I\n0.443627 0.727795 0.560753 I\n0.848460 0.835933 0.295537 I\n0.556373 0.272205 0.439247 I\n0.056373 0.727795 0.060753 I\n0.943627 0.272205 0.939247 I\n0.151540 0.164067 0.704463 I\n0.555491 0.271481 0.922341 I\n0.055491 0.728519 0.577659 I\n0.756156 0.361231 0.154424 I\n0.444509 0.728519 0.077659 I\n0.256156 0.638769 0.345576 I\n",
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{
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"formula_full": "Cu8 H48 C26 N14 Cl2",
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"updated_at": "2021-11-28T01:34:54.793000Z",
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},
{
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"structure_string": "Ba4 Zn2 Cu2 Ag4 F28\n1.0\n2.704949 7.198831 0.000000\n-2.704949 7.198831 0.000000\n0.000000 0.458921 15.450892\nBa Zn Cu Ag F\n4 2 2 4 28\ndirect\n0.099831 0.273386 0.374272 Ba\n0.273386 0.099831 0.874272 Ba\n0.900169 0.726614 0.625728 Ba\n0.726614 0.900169 0.125728 Ba\n0.425030 0.574970 0.250000 Zn\n0.574970 0.425030 0.750000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.089291 0.145072 0.127412 Ag\n0.910709 0.854928 0.872588 Ag\n0.145072 0.089291 0.627412 Ag\n0.854928 0.910709 0.372588 Ag\n0.862311 0.109548 0.665278 F\n0.866102 0.418895 0.540421 F\n0.133898 0.581105 0.459579 F\n0.626465 0.863121 0.404671 F\n0.620190 0.468830 0.387511 F\n0.531170 0.379810 0.112489 F\n0.418895 0.866102 0.040421 F\n0.890452 0.137689 0.834722 F\n0.371358 0.979211 0.228975 F\n0.373535 0.136879 0.595329 F\n0.773507 0.434997 0.221889 F\n0.136879 0.373535 0.095329 F\n0.434997 0.773507 0.721889 F\n0.226493 0.565003 0.778111 F\n0.468830 0.620190 0.887511 F\n0.628642 0.020789 0.771025 F\n0.142024 0.707559 0.990775 F\n0.137689 0.890452 0.334722 F\n0.857976 0.292441 0.009225 F\n0.707559 0.142024 0.490775 F\n0.581105 0.133898 0.959579 F\n0.565003 0.226493 0.278111 F\n0.979211 0.371358 0.728975 F\n0.292441 0.857976 0.509225 F\n0.379810 0.531170 0.612489 F\n0.109548 0.862311 0.165278 F\n0.020789 0.628642 0.271025 F\n0.863121 0.626465 0.904671 F\n",
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{
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"structure_string": "Fe6 O11 F1\n1.0\n3.252048 -9.920376 0.000000\n3.252048 9.920376 0.000000\n0.000000 0.000000 2.983701\nFe O F\n6 11 1\ndirect\n0.007720 0.992280 0.000000 Fe\n0.498815 0.501185 0.500000 Fe\n0.664281 0.335719 0.000000 Fe\n0.827746 0.172254 0.500000 Fe\n0.167595 0.832405 0.500000 Fe\n0.333843 0.666157 0.000000 Fe\n0.306850 0.307588 0.000000 O\n0.360058 0.023396 0.000000 O\n0.692412 0.693150 0.000000 O\n0.600498 0.399502 0.500000 O\n0.725293 0.274707 0.500000 O\n0.069522 0.930478 0.500000 O\n0.976604 0.639942 0.000000 O\n0.023854 0.358637 0.000000 O\n0.270033 0.729967 0.500000 O\n0.396944 0.603056 0.500000 O\n0.641363 0.976146 0.000000 O\n0.935351 0.064649 0.500000 F\n",
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{
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"structure_string": "Li2 Ti4 S8\n1.0\n0.000000 5.083869 5.083869\n5.083869 0.000000 5.083869\n5.083869 5.083869 0.000000\nLi Ti S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.400644 0.866452 0.866452 S\n0.866452 0.866452 0.400644 S\n0.866452 0.866452 0.866452 S\n0.849356 0.383548 0.383548 S\n0.383548 0.849356 0.383548 S\n0.383548 0.383548 0.849356 S\n0.866452 0.400644 0.866452 S\n0.383548 0.383548 0.383548 S\n",
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]
}