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{
"id": "mp-850201",
"created_at": "2022-09-04T14:46:11.010536Z",
"structure_string": "Na8 V4 O12\n1.0\n0.000000 -0.000005 4.985154\n-5.546029 9.565022 -0.000010\n-5.546193 -3.188435 0.000003\nNa V O\n8 4 12\ndirect\n0.009632 0.584335 0.084178 Na\n0.009630 0.084349 0.584215 Na\n0.509622 0.749915 0.918641 Na\n0.509623 0.249930 0.418623 Na\n0.509632 0.415665 0.915822 Na\n0.509630 0.915650 0.415785 Na\n0.009622 0.250084 0.081359 Na\n0.009623 0.750070 0.581378 Na\n0.042834 0.914700 0.085268 V\n0.542835 0.085301 0.914731 V\n0.042819 0.414741 0.585322 V\n0.542819 0.585259 0.414678 V\n0.419043 0.443469 0.556561 O\n0.419043 0.943453 0.056544 O\n0.919040 0.056549 0.943455 O\n0.919044 0.556530 0.443439 O\n0.988453 0.780443 0.941810 O\n0.988433 0.280498 0.441773 O\n0.488433 0.580617 0.141577 O\n0.488438 0.080665 0.641599 O\n0.988433 0.419382 0.858423 O\n0.988437 0.919335 0.358403 O\n0.488452 0.219556 0.058190 O\n0.488434 0.719502 0.558227 O\n",
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{
"id": "mp-774796",
"created_at": "2022-09-04T14:41:33.705644Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.491703 0.000000 0.000000\n-2.167899 8.259243 0.000000\n-0.129029 -0.166517 8.877833\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.371141 0.377999 0.240429 Na\n0.642046 0.115532 0.249165 Na\n0.135671 0.622534 0.254477 Na\n0.135749 0.130981 0.752701 Na\n0.861012 0.365384 0.755285 Na\n0.616277 0.612081 0.754791 Na\n0.381410 0.886737 0.751164 Na\n0.997122 0.767454 0.931819 Na\n0.736310 0.492265 0.350383 Mn\n0.227446 0.984897 0.351782 Mn\n0.264319 0.517501 0.648434 Mn\n0.766913 0.014501 0.645849 Mn\n0.021707 0.273953 0.419354 P\n0.517930 0.768683 0.421116 P\n0.477604 0.228496 0.575452 P\n0.979317 0.727312 0.582841 P\n0.261632 0.007775 0.071041 C\n0.767606 0.513907 0.069546 C\n0.238579 0.490183 0.926551 C\n0.739299 0.989795 0.924428 C\n0.233134 0.489973 0.066683 O\n0.733426 0.986490 0.062840 O\n0.654101 0.410954 0.144252 O\n0.153978 0.898768 0.146958 O\n0.364026 0.111740 0.154241 O\n0.876941 0.610355 0.153348 O\n0.093870 0.157355 0.326394 O\n0.572618 0.634952 0.333375 O\n0.889477 0.330117 0.329828 O\n0.389634 0.826459 0.327869 O\n0.166304 0.430180 0.455523 O\n0.544222 0.293298 0.420842 O\n0.053893 0.792174 0.432853 O\n0.665214 0.918320 0.457486 O\n0.325261 0.076550 0.546137 O\n0.955066 0.200818 0.572498 O\n0.447392 0.702422 0.576200 O\n0.826913 0.578560 0.548221 O\n0.604965 0.170495 0.669709 O\n0.417723 0.355880 0.667609 O\n0.099693 0.667056 0.686278 O\n0.922676 0.854470 0.679264 O\n0.137683 0.389614 0.835533 O\n0.641803 0.887347 0.830155 O\n0.851211 0.098492 0.849921 O\n0.349514 0.598611 0.852635 O\n0.253799 0.001548 0.928435 O\n0.767433 0.517986 0.926745 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"C",
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],
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"density": 2.7298180867210675,
"density_atomic": 0.07709020951137974,
"volume": 622.6471597916002,
"volume_molar": 7.8118100834983935,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.94898187,
"energy_per_atom": -7.394770455625,
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"updated_at": "2021-11-28T01:35:26.362000Z",
"spacegroup": 1
},
{
"id": "mp-27712",
"created_at": "2022-09-04T14:39:16.518752Z",
"structure_string": "V1 Cl2 O1\n1.0\n-1.758944 1.821080 6.544549\n1.758944 -1.821080 6.544549\n1.758944 1.821080 -6.544549\nV Cl O\n1 2 1\ndirect\n0.500000 0.000000 0.500000 V\n0.627182 0.627182 0.000000 Cl\n0.372818 0.372818 0.000000 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
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"elements": [
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-V",
"density": 2.729765549935128,
"density_atomic": 0.04770229113368274,
"volume": 83.85341468799152,
"volume_molar": 12.62442666144341,
"formula_full": "V1 Cl2 O1",
"formula_reduced": "VCl2O",
"formula_anonymous": "ABC2",
"energy": -25.16416681,
"energy_per_atom": -6.2910417025,
"energy_above_hull": null,
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"energy_uncorrected": -21.54916681,
"band_gap": 1.0466,
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"updated_at": "2021-11-28T01:34:34.857000Z",
"spacegroup": 71
},
{
"id": "mp-1196460",
"created_at": "2022-09-04T14:43:16.760363Z",
"structure_string": "Zn4 B12 H12 O28\n1.0\n9.971339 0.000000 0.000000\n0.000000 6.940531 0.000000\n0.000000 4.522923 7.484042\nZn B H O\n4 12 12 28\ndirect\n0.220205 0.782378 0.650321 Zn\n0.279795 0.782378 0.150321 Zn\n0.779795 0.217622 0.349679 Zn\n0.720205 0.217622 0.849679 Zn\n0.333467 0.111481 0.285393 B\n0.166533 0.111481 0.785393 B\n0.666533 0.888519 0.714607 B\n0.833467 0.888519 0.214607 B\n0.328897 0.234484 0.515888 B\n0.171103 0.234484 0.015888 B\n0.671103 0.765516 0.484112 B\n0.828897 0.765516 0.984112 B\n0.485344 0.416617 0.254187 B\n0.014656 0.416617 0.754187 B\n0.514656 0.583383 0.745813 B\n0.985344 0.583383 0.245813 B\n0.034179 0.691498 0.484719 H\n0.465821 0.691498 0.984719 H\n0.965821 0.308502 0.515281 H\n0.534179 0.308502 0.015281 H\n0.344119 0.436254 0.714920 H\n0.155881 0.436254 0.214920 H\n0.655881 0.563746 0.285080 H\n0.844119 0.563746 0.785080 H\n0.085780 0.784079 0.896176 H\n0.414220 0.784079 0.396176 H\n0.914220 0.215921 0.103824 H\n0.585780 0.215921 0.603824 H\n0.288942 0.082494 0.464709 O\n0.211058 0.082494 0.964709 O\n0.711058 0.917506 0.535291 O\n0.788942 0.917506 0.035291 O\n0.425690 0.389254 0.418409 O\n0.074310 0.389254 0.918409 O\n0.574310 0.610746 0.581591 O\n0.925690 0.610746 0.081591 O\n0.459641 0.229734 0.228542 O\n0.040359 0.229734 0.728542 O\n0.540359 0.770266 0.771458 O\n0.959641 0.770266 0.271458 O\n0.221329 0.228805 0.163123 O\n0.278671 0.228805 0.663123 O\n0.778671 0.771195 0.836877 O\n0.721329 0.771195 0.336877 O\n0.069412 0.638498 0.606184 O\n0.430588 0.638498 0.106184 O\n0.930588 0.361502 0.393816 O\n0.569412 0.361502 0.893816 O\n0.365892 0.556714 0.740338 O\n0.134108 0.556714 0.240338 O\n0.634108 0.443286 0.259662 O\n0.865892 0.443286 0.759662 O\n0.158950 0.877749 0.818556 O\n0.341050 0.877749 0.318556 O\n0.841050 0.122251 0.181444 O\n0.658950 0.122251 0.681444 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-H-O-Zn",
"density": 2.729757425483529,
"density_atomic": 0.10811989896364212,
"volume": 517.9435102767839,
"volume_molar": 5.56987272252732,
"formula_full": "Zn4 B12 H12 O28",
"formula_reduced": "ZnB3H3O7",
"formula_anonymous": "AB3C3D7",
"energy": -387.9476918,
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"spacegroup": 14
},
{
"id": "mp-758280",
"created_at": "2022-09-04T14:45:57.819205Z",
"structure_string": "Li2 V3 C6 O18\n1.0\n4.807140 0.000000 0.000000\n-2.400485 5.589679 0.000000\n-0.005374 -2.509156 11.925624\nLi V C O\n2 3 6 18\ndirect\n0.928382 0.353587 0.771531 Li\n0.071618 0.646413 0.228469 Li\n0.338395 0.168464 0.162320 V\n0.000000 0.500000 0.500000 V\n0.661605 0.831536 0.837680 V\n0.535394 0.578008 0.366166 C\n0.208401 0.914838 0.698633 C\n0.464606 0.421992 0.633834 C\n0.878331 0.249359 0.032702 C\n0.121669 0.750641 0.967298 C\n0.791599 0.085162 0.301367 C\n0.485194 0.942272 0.716169 O\n0.514806 0.057728 0.283831 O\n0.577092 0.344228 0.547658 O\n0.616506 0.504544 0.731263 O\n0.383494 0.495456 0.268737 O\n0.066421 0.797584 0.598644 O\n0.422908 0.655772 0.452342 O\n0.071359 0.003536 0.772084 O\n0.149012 0.259365 0.045792 O\n0.186021 0.410783 0.625521 O\n0.231960 0.656560 0.882327 O\n0.928641 0.996464 0.227916 O\n0.277146 0.841456 0.063381 O\n0.933579 0.202416 0.401356 O\n0.722854 0.158544 0.936619 O\n0.768040 0.343440 0.117673 O\n0.813979 0.589217 0.374479 O\n0.850988 0.740635 0.954208 O\n",
"nsites": 29,
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"elements": [
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"C",
"O"
],
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"density": 2.72965055423516,
"density_atomic": 0.09049888881025485,
"volume": 320.44592349418855,
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"formula_full": "Li2 V3 C6 O18",
"formula_reduced": "Li2V3(CO3)6",
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"energy": -234.89971158,
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"updated_at": "2021-11-28T01:37:11.729000Z",
"spacegroup": 2
},
{
"id": "mp-760110",
"created_at": "2022-09-04T14:43:15.829064Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.584202 0.000000 0.000000\n-0.063958 8.594603 0.000000\n-0.054437 -0.788585 9.922097\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.743452 0.901303 0.387869 Li\n0.746288 0.909173 0.877016 Li\n0.516329 0.724288 0.130205 Li\n0.983361 0.726134 0.611559 Li\n0.518756 0.725243 0.611308 Li\n0.254666 0.655020 0.400824 Li\n0.463758 0.279205 0.378603 Li\n0.035861 0.279135 0.378053 Li\n0.468977 0.274273 0.875481 Li\n0.030461 0.273375 0.875538 Li\n0.252180 0.095204 0.119621 Li\n0.250832 0.095088 0.616552 Li\n0.999983 0.732546 0.143934 Mn\n0.255616 0.655436 0.875446 Mn\n0.749499 0.341647 0.112257 Mn\n0.750107 0.339633 0.609217 Mn\n0.748358 0.591810 0.362631 P\n0.750553 0.589966 0.861525 P\n0.250214 0.409308 0.141317 P\n0.250168 0.410697 0.638313 P\n0.245504 0.964284 0.351572 C\n0.247751 0.966424 0.852649 C\n0.748661 0.035423 0.148868 C\n0.750319 0.032868 0.648783 C\n0.251064 0.929985 0.473641 O\n0.748061 0.889275 0.181534 O\n0.244884 0.930819 0.977032 O\n0.238727 0.852942 0.252358 O\n0.750665 0.887598 0.677725 O\n0.249451 0.855128 0.755928 O\n0.939329 0.689115 0.408459 O\n0.562586 0.687573 0.412399 O\n0.938594 0.688178 0.918409 O\n0.568688 0.689721 0.916999 O\n0.251415 0.577014 0.089273 O\n0.749405 0.578452 0.201868 O\n0.250539 0.579458 0.596914 O\n0.751040 0.577142 0.704454 O\n0.250113 0.426069 0.296642 O\n0.748864 0.421815 0.404406 O\n0.250669 0.418778 0.796711 O\n0.749612 0.421969 0.907165 O\n0.064682 0.311201 0.084308 O\n0.433817 0.312691 0.084376 O\n0.433525 0.311343 0.584758 O\n0.065517 0.310499 0.583653 O\n0.747900 0.145813 0.244458 O\n0.249675 0.108949 0.318956 O\n0.750564 0.144097 0.746322 O\n0.749563 0.066781 0.024597 O\n0.249824 0.110485 0.822039 O\n0.749573 0.069626 0.525472 O\n",
"nsites": 52,
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"density": 2.7296188061611306,
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"volume": 561.4776007360585,
"volume_molar": 6.502494510037739,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
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"energy": -381.86973152,
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{
"id": "mp-1198348",
"created_at": "2022-09-04T14:39:27.699026Z",
"structure_string": "Ca8 S8 O28\n1.0\n0.000000 5.699947 0.000000\n0.000000 0.000000 9.906963\n11.044310 0.000000 0.000000\nCa S O\n8 8 28\ndirect\n0.429913 0.628778 0.130671 Ca\n0.070087 0.128778 0.369329 Ca\n0.070087 0.371222 0.630671 Ca\n0.429913 0.871222 0.869329 Ca\n0.570087 0.371222 0.869329 Ca\n0.929913 0.871222 0.630671 Ca\n0.929913 0.628778 0.369329 Ca\n0.570087 0.128778 0.130671 Ca\n0.876770 0.867020 0.125003 S\n0.623230 0.367020 0.374997 S\n0.623230 0.132980 0.625003 S\n0.876770 0.632980 0.874997 S\n0.123230 0.132980 0.874997 S\n0.376770 0.632980 0.625003 S\n0.376770 0.867020 0.374997 S\n0.123230 0.367020 0.125003 S\n0.673492 0.904670 0.041770 O\n0.826508 0.404670 0.458230 O\n0.826508 0.095330 0.541770 O\n0.673492 0.595330 0.958230 O\n0.326508 0.095330 0.958230 O\n0.173492 0.595330 0.541770 O\n0.173492 0.904670 0.458230 O\n0.326508 0.404670 0.041770 O\n0.904602 0.988340 0.207966 O\n0.595398 0.488340 0.292034 O\n0.595398 0.011660 0.707966 O\n0.904602 0.511660 0.792034 O\n0.095398 0.011660 0.792034 O\n0.404602 0.511660 0.707966 O\n0.404602 0.988340 0.292034 O\n0.095398 0.488340 0.207966 O\n0.792936 0.747526 0.199258 O\n0.707064 0.247526 0.300742 O\n0.707064 0.252474 0.699258 O\n0.792936 0.752474 0.800742 O\n0.207064 0.252474 0.800742 O\n0.292936 0.752474 0.699258 O\n0.292936 0.747526 0.300742 O\n0.207064 0.247526 0.199258 O\n0.188573 0.750000 0.000000 O\n0.311427 0.250000 0.500000 O\n0.811427 0.250000 0.000000 O\n0.688573 0.750000 0.500000 O\n",
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"formula_full": "Ca8 S8 O28",
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"updated_at": "2021-11-28T01:34:26.023000Z",
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{
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}