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{
"id": "mp-731669",
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{
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"structure_string": "Li8 V8 F40\n1.0\n7.905526 0.000000 0.000000\n0.000000 9.402292 0.000000\n0.000000 8.336231 10.446636\nLi V F\n8 8 40\ndirect\n0.634465 0.215516 0.911905 Li\n0.658059 0.663749 0.472631 Li\n0.134465 0.784484 0.588095 Li\n0.158059 0.336251 0.027369 Li\n0.841941 0.663749 0.972631 Li\n0.865535 0.215516 0.411905 Li\n0.341941 0.336251 0.527369 Li\n0.365535 0.784484 0.088095 Li\n0.200344 0.199425 0.816811 V\n0.225152 0.791649 0.332722 V\n0.725152 0.208351 0.167278 V\n0.700344 0.800575 0.683189 V\n0.299656 0.199425 0.316811 V\n0.274848 0.791649 0.832722 V\n0.774848 0.208351 0.667278 V\n0.799656 0.800575 0.183189 V\n0.245520 0.381642 0.648233 F\n0.770165 0.443998 0.613382 F\n0.809608 0.023939 0.025994 F\n0.404706 0.243419 0.862590 F\n0.016833 0.841402 0.233355 F\n0.337589 0.884029 0.185003 F\n0.092478 0.328084 0.858506 F\n0.426776 0.743311 0.421057 F\n0.093889 0.734975 0.465812 F\n0.704017 0.951317 0.233633 F\n0.592478 0.671916 0.641494 F\n0.204017 0.048683 0.266367 F\n0.593889 0.265025 0.034188 F\n0.926776 0.256689 0.078943 F\n0.904706 0.756581 0.637410 F\n0.270165 0.556002 0.886618 F\n0.837589 0.115971 0.314997 F\n0.745520 0.618358 0.851767 F\n0.516833 0.158598 0.266645 F\n0.309608 0.976061 0.474006 F\n0.690392 0.023939 0.525994 F\n0.483167 0.841402 0.733355 F\n0.254480 0.381642 0.148233 F\n0.162411 0.884029 0.685003 F\n0.729835 0.443998 0.113382 F\n0.095294 0.243419 0.362590 F\n0.073224 0.743311 0.921057 F\n0.406111 0.734975 0.965812 F\n0.795983 0.951317 0.733633 F\n0.407522 0.328084 0.358506 F\n0.295983 0.048683 0.766367 F\n0.906111 0.265025 0.534188 F\n0.573224 0.256689 0.578943 F\n0.907522 0.671916 0.141494 F\n0.662411 0.115971 0.814997 F\n0.983167 0.158598 0.766645 F\n0.595294 0.756581 0.137410 F\n0.190392 0.976061 0.974006 F\n0.229835 0.556002 0.386618 F\n0.754480 0.618358 0.351767 F\n",
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{
"id": "mp-557121",
"created_at": "2022-09-04T14:45:15.257268Z",
"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.507442 0.000000 0.000000\n3.206021 7.837137 0.000000\n1.287064 2.659895 8.876201\nK Sn Au S\n4 2 4 8\ndirect\n0.782415 0.811684 0.420994 K\n0.217585 0.188316 0.579006 K\n0.026959 0.252772 0.076765 K\n0.973041 0.747228 0.923235 K\n0.623002 0.280975 0.804458 Sn\n0.376998 0.719025 0.195542 Sn\n0.532809 0.712401 0.832028 Au\n0.262735 0.668151 0.576754 Au\n0.467191 0.287599 0.167972 Au\n0.737265 0.331849 0.423246 Au\n0.724495 0.581414 0.222660 S\n0.760850 0.090966 0.635289 S\n0.292993 0.914182 0.939019 S\n0.216112 0.501717 0.254166 S\n0.275505 0.418586 0.777340 S\n0.707007 0.085818 0.060981 S\n0.239150 0.909034 0.364711 S\n0.783888 0.498283 0.745834 S\n",
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"formula_full": "K4 Sn2 Au4 S8",
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{
"id": "mp-1522287",
"created_at": "2022-09-04T14:45:15.276019Z",
"structure_string": "Na1 Pr1 Fe4 O12\n1.0\n5.394908 0.000000 0.000000\n0.000000 5.394908 -0.000000\n0.000000 0.000000 7.694232\nNa Pr Fe O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Pr\n-0.000000 0.500000 0.756226 Fe\n0.000000 0.500000 0.243774 Fe\n0.500000 -0.000000 0.243774 Fe\n0.500000 -0.000000 0.756226 Fe\n0.242579 0.242579 0.258748 O\n0.242579 0.242579 0.741252 O\n0.757421 0.757421 0.741252 O\n0.757421 0.757421 0.258748 O\n0.757421 0.242579 0.741252 O\n0.757421 0.242579 0.258748 O\n0.242579 0.757421 0.741252 O\n0.242579 0.757421 0.258748 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"formula_full": "Na1 Pr1 Fe4 O12",
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{
"id": "mp-684106",
"created_at": "2022-09-04T14:45:15.281792Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n8.696206 0.000000 0.000000\n0.000000 7.167252 0.000000\n0.000000 3.240019 9.363756\nLi Sb P O\n4 4 8 28\ndirect\n0.040141 0.299545 0.215131 Li\n0.459859 0.299545 0.715131 Li\n0.959859 0.700455 0.784869 Li\n0.540141 0.700455 0.284869 Li\n0.508844 0.745996 0.750413 Sb\n0.491156 0.254004 0.249587 Sb\n0.008844 0.254004 0.749587 Sb\n0.991156 0.745996 0.250413 Sb\n0.757916 0.901272 0.967050 P\n0.742084 0.901272 0.467050 P\n0.779468 0.347755 0.442077 P\n0.242084 0.098728 0.032950 P\n0.279468 0.652245 0.057923 P\n0.220532 0.652245 0.557923 P\n0.720532 0.347755 0.942077 P\n0.257916 0.098728 0.532950 P\n0.128008 0.551576 0.117236 O\n0.257522 0.177107 0.369295 O\n0.721237 0.137555 0.913916 O\n0.091502 0.124080 0.103467 O\n0.742478 0.822893 0.630705 O\n0.919257 0.449364 0.346028 O\n0.757522 0.822893 0.130705 O\n0.615097 0.820323 0.912321 O\n0.302374 0.684200 0.900087 O\n0.908498 0.875920 0.896533 O\n0.802374 0.315800 0.599913 O\n0.384903 0.179677 0.087679 O\n0.628008 0.448424 0.382764 O\n0.580742 0.449364 0.846028 O\n0.408498 0.124080 0.603467 O\n0.115097 0.179677 0.587679 O\n0.871992 0.448424 0.882764 O\n0.197626 0.684200 0.400087 O\n0.278763 0.862445 0.086084 O\n0.419257 0.550636 0.153972 O\n0.884903 0.820323 0.412321 O\n0.371992 0.551576 0.617236 O\n0.242478 0.177107 0.869295 O\n0.591502 0.875920 0.396533 O\n0.697626 0.315800 0.099913 O\n0.080743 0.550636 0.653972 O\n0.778763 0.137555 0.413916 O\n0.221237 0.862445 0.586084 O\n",
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{
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{
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{
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{
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"structure_string": "Co4 Br12 N20\n1.0\n0.000000 0.000000 -6.667066\n0.000000 -7.128236 0.000000\n-15.677306 0.000000 0.000000\nCo Br N\n4 12 20\ndirect\n0.284661 0.750000 0.137071 Co\n0.215339 0.750000 0.637071 Co\n0.715339 0.250000 0.862929 Co\n0.784661 0.250000 0.362929 Co\n0.672892 0.750000 0.922901 Br\n0.827108 0.750000 0.422901 Br\n0.327108 0.250000 0.077099 Br\n0.172892 0.250000 0.577099 Br\n0.549512 0.475670 0.630959 Br\n0.950488 0.024330 0.130959 Br\n0.450488 0.975670 0.369041 Br\n0.049512 0.524330 0.869041 Br\n0.450488 0.524330 0.369041 Br\n0.049512 0.975670 0.869041 Br\n0.549512 0.024330 0.630959 Br\n0.950488 0.475670 0.130959 Br\n0.147393 0.750000 0.913979 N\n0.352607 0.750000 0.413979 N\n0.852607 0.250000 0.086021 N\n0.647393 0.250000 0.586021 N\n0.101781 0.750000 0.209703 N\n0.398219 0.750000 0.709703 N\n0.898219 0.250000 0.790297 N\n0.601781 0.250000 0.290297 N\n0.509785 0.750000 0.171093 N\n0.990215 0.750000 0.671093 N\n0.490215 0.250000 0.828907 N\n0.009785 0.250000 0.328907 N\n0.215101 0.963386 0.079344 N\n0.284899 0.536614 0.579344 N\n0.784899 0.463386 0.920656 N\n0.715101 0.036614 0.420656 N\n0.784899 0.036614 0.920656 N\n0.715101 0.463386 0.420656 N\n0.215101 0.536614 0.079344 N\n0.284899 0.963386 0.579344 N\n",
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"elements": [
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],
"chemical_system": "Br-Co-N",
"density": 3.286766644282279,
"density_atomic": 0.048318588752688324,
"volume": 745.0548728618869,
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"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
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"energy_uncorrected": -154.31304188,
"band_gap": 0.0088999999999999,
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"updated_at": "2021-11-28T01:36:58.167000Z",
"spacegroup": 62
},
{
"id": "mp-555410",
"created_at": "2022-09-04T14:45:15.466417Z",
"structure_string": "Zn4 S4\n1.0\n12.635073 -1.924264 0.000000\n12.635073 1.924264 0.000000\n12.342017 0.000000 3.320014\nZn S\n4 4\ndirect\n0.416656 0.416656 0.416656 Zn\n0.000033 0.000033 0.000033 Zn\n0.583373 0.583373 0.583373 Zn\n0.833322 0.833322 0.833322 Zn\n0.645914 0.645914 0.645914 S\n0.895842 0.895842 0.895842 S\n0.479121 0.479121 0.479121 S\n0.062506 0.062506 0.062506 S\n",
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"elements": [
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],
"chemical_system": "S-Zn",
"density": 4.010380279932416,
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"volume": 161.4404357488972,
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"formula_full": "Zn4 S4",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.857000Z",
"spacegroup": 160
},
{
"id": "mp-1178261",
"created_at": "2022-09-04T14:45:15.494539Z",
"structure_string": "Ga12 N4 O12\n1.0\n6.140034 0.000000 0.000000\n-0.043014 8.394507 0.000000\n-0.080149 -4.168119 7.292945\nGa N O\n12 4 12\ndirect\n0.984786 0.748919 0.921131 Ga\n0.679715 0.437446 0.931880 Ga\n0.699518 0.491734 0.575922 Ga\n0.991407 0.089691 0.834943 Ga\n0.488518 0.921190 0.752812 Ga\n0.684856 0.083105 0.503336 Ga\n0.982914 0.176929 0.262721 Ga\n0.199843 0.913929 0.419784 Ga\n0.192933 0.571287 0.486109 Ga\n0.502206 0.831799 0.092698 Ga\n0.203508 0.501489 0.072159 Ga\n0.500388 0.260612 0.172557 Ga\n0.459274 0.960429 0.344168 N\n0.730579 0.676326 0.978862 N\n0.740392 0.323386 0.327925 N\n0.448271 0.356518 0.017117 N\n0.234934 0.682608 0.000211 O\n0.961502 0.342301 0.953800 O\n0.973594 0.627246 0.657929 O\n0.658059 0.332306 0.671024 O\n0.484571 0.999170 0.999821 O\n0.002515 0.006260 0.005006 O\n0.222696 0.977708 0.674475 O\n0.736935 0.002469 0.684694 O\n0.240147 0.320660 0.327634 O\n0.966803 0.043515 0.393655 O\n0.465724 0.660528 0.612129 O\n0.129013 0.660542 0.325500 O\n",
"nsites": 28,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 4.791682856286344,
"density_atomic": 0.07448848157387236,
"volume": 375.8970435211731,
"volume_molar": 8.08466038340125,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy": -178.01150518,
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"updated_at": "2021-11-28T01:36:56.447000Z",
"spacegroup": 1
},
{
"id": "mp-1229291",
"created_at": "2022-09-04T14:45:11.422695Z",
"structure_string": "Ag2 Sb6 Pb2 S12\n1.0\n0.000000 0.000000 5.108727\n9.353516 6.027826 0.000000\n-10.146265 7.021851 0.000000\nAg Sb Pb S\n2 6 2 12\ndirect\n0.337693 0.988798 0.271267 Ag\n0.662307 0.488798 0.771267 Ag\n0.748577 0.705073 0.096770 Sb\n0.805221 0.810532 0.409769 Sb\n0.386254 0.490864 0.213442 Sb\n0.613746 0.990864 0.713442 Sb\n0.194779 0.310532 0.909769 Sb\n0.251423 0.205073 0.596770 Sb\n0.836837 0.205893 0.229566 Pb\n0.163163 0.705893 0.729566 Pb\n0.322094 0.331388 0.301007 S\n0.677906 0.831388 0.801007 S\n0.135397 0.743470 0.242849 S\n0.864603 0.243470 0.742849 S\n0.311068 0.085142 0.884740 S\n0.336139 0.428898 0.616507 S\n0.663861 0.928898 0.116507 S\n0.688932 0.585142 0.384740 S\n0.884547 0.348945 0.068582 S\n0.115453 0.848945 0.568582 S\n0.997895 0.610997 0.915501 S\n0.002105 0.110997 0.415501 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ag-Pb-S-Sb",
"density": 4.472989334701416,
"density_atomic": 0.03395138260356367,
"volume": 647.9853930216907,
"volume_molar": 17.737542032729742,
"formula_full": "Ag2 Sb6 Pb2 S12",
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"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:36:47.457000Z",
"spacegroup": 7
}
]
}