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{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
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{
"id": "mp-1234357",
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"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
"nsites": 41,
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"O",
"F"
],
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"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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"energy": -282.10554344,
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"spacegroup": 1
},
{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
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"elements": [
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],
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"density": 2.485787848613867,
"density_atomic": 0.06940694760849729,
"volume": 806.8356544920885,
"volume_molar": 8.67656764560372,
"formula_full": "Ag4 H24 C6 S6 Br4 N12",
"formula_reduced": "Ag2H12C3S3(BrN3)2",
"formula_anonymous": "A2B2C3D3E6F12",
"energy": -303.95597721,
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"updated_at": "2021-11-28T01:34:49.911000Z",
"spacegroup": 13
},
{
"id": "mp-757310",
"created_at": "2022-09-04T14:40:24.792302Z",
"structure_string": "Zn2 P4 H28 C4 N12 O12\n1.0\n0.000000 7.154020 7.686117\n5.939992 0.000000 7.686117\n5.939992 7.154020 0.000000\nZn P H C N O\n2 4 28 4 12 12\ndirect\n0.830053 0.669947 0.830053 Zn\n0.580053 0.419947 0.580053 Zn\n0.197795 0.638581 0.620182 P\n0.706558 0.629818 0.611419 P\n0.620182 0.543442 0.197795 P\n0.611419 0.052205 0.706558 P\n0.398639 0.956770 0.605314 H\n0.393939 0.941503 0.011281 H\n0.308497 0.856061 0.596722 H\n0.293230 0.851361 0.210723 H\n0.010603 0.995815 0.366141 H\n0.366141 0.627441 0.010603 H\n0.293904 0.616109 0.882380 H\n0.210723 0.644686 0.293230 H\n0.268767 0.500734 0.535774 H\n0.749266 0.981233 0.555274 H\n0.011281 0.653278 0.393939 H\n0.029050 0.621692 0.012655 H\n0.633891 0.956096 0.042393 H\n0.907913 0.639845 0.233422 H\n0.622559 0.883859 0.254185 H\n0.254185 0.239397 0.622559 H\n0.233422 0.218820 0.907913 H\n0.042393 0.367620 0.633891 H\n0.012655 0.336602 0.029050 H\n0.555274 0.714226 0.749266 H\n0.535774 0.694726 0.268767 H\n0.913398 0.237345 0.628308 H\n0.882380 0.207607 0.293904 H\n0.031180 0.016578 0.610155 H\n0.610155 0.342087 0.031180 H\n0.628308 0.220950 0.913398 H\n0.596722 0.238719 0.308497 H\n0.605314 0.039277 0.398639 H\n0.136036 0.633453 0.136726 C\n0.156215 0.113274 0.616547 C\n0.136726 0.093785 0.136036 C\n0.616547 0.113964 0.156215 C\n0.298959 0.963985 0.603529 N\n0.286015 0.951041 0.116473 N\n0.275273 0.627594 0.997639 N\n0.116473 0.646471 0.286015 N\n0.016888 0.626782 0.127352 N\n0.622406 0.974727 0.150507 N\n0.150507 0.252361 0.622406 N\n0.127352 0.228978 0.016888 N\n0.021022 0.122648 0.623218 N\n0.997639 0.099493 0.275273 N\n0.623218 0.233112 0.021022 N\n0.603529 0.133527 0.298959 N\n0.342148 0.604142 0.659596 O\n0.140499 0.803637 0.504810 O\n0.054280 0.621945 0.791580 O\n0.446363 0.109501 0.698946 O\n0.645858 0.907852 0.855886 O\n0.855886 0.590404 0.645858 O\n0.698946 0.745190 0.446363 O\n0.791580 0.532195 0.054280 O\n0.717805 0.458420 0.628055 O\n0.504810 0.551054 0.140499 O\n0.659596 0.394114 0.342148 O\n0.628055 0.195720 0.717805 O\n",
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"formula_full": "Zn2 P4 H28 C4 N12 O12",
"formula_reduced": "ZnP2H14C2(NO)6",
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{
"id": "mp-759637",
"created_at": "2022-09-04T14:40:22.678925Z",
"structure_string": "Na8 Sr4 Li4 V4 P8 O36\n1.0\n6.985196 0.000000 0.000000\n0.000000 10.694879 0.000000\n0.000000 0.000000 10.764002\nNa Sr Li V P O\n8 4 4 4 8 36\ndirect\n0.485984 0.144947 0.732674 Na\n0.013157 0.154871 0.745941 Na\n0.513157 0.654871 0.754059 Na\n0.985984 0.644947 0.767326 Na\n0.013157 0.345129 0.245941 Na\n0.485984 0.355053 0.232674 Na\n0.513157 0.845129 0.254059 Na\n0.985984 0.855053 0.267326 Na\n0.750694 0.422799 0.564630 Sr\n0.250694 0.922799 0.935370 Sr\n0.750694 0.077201 0.064630 Sr\n0.250694 0.577201 0.435370 Sr\n0.962929 0.995500 0.536732 Li\n0.462929 0.495500 0.963268 Li\n0.962929 0.504500 0.036732 Li\n0.462929 0.004500 0.463268 Li\n0.740259 0.792553 0.525984 V\n0.240259 0.292553 0.974016 V\n0.740259 0.707447 0.025984 V\n0.240259 0.207447 0.474016 V\n0.247680 0.857003 0.587666 P\n0.253083 0.415351 0.690624 P\n0.753083 0.915351 0.809376 P\n0.747680 0.357003 0.912334 P\n0.247680 0.642997 0.087666 P\n0.253083 0.084649 0.190624 P\n0.753083 0.584649 0.309376 P\n0.747680 0.142997 0.412334 P\n0.428797 0.821386 0.506584 O\n0.067517 0.816326 0.510365 O\n0.242214 0.004094 0.597074 O\n0.750823 0.649895 0.609784 O\n0.428086 0.482741 0.636527 O\n0.073171 0.481636 0.642238 O\n0.249523 0.274580 0.651738 O\n0.763063 0.924950 0.663616 O\n0.253878 0.793547 0.715919 O\n0.753878 0.293547 0.784081 O\n0.263063 0.424950 0.836384 O\n0.749523 0.774580 0.848262 O\n0.573171 0.981636 0.857762 O\n0.928086 0.982741 0.863473 O\n0.250823 0.149895 0.890216 O\n0.742214 0.504094 0.902926 O\n0.928797 0.321386 0.993416 O\n0.567517 0.316326 0.989635 O\n0.428797 0.678614 0.006584 O\n0.067517 0.683674 0.010365 O\n0.242214 0.495906 0.097074 O\n0.750823 0.850105 0.109784 O\n0.428086 0.017259 0.136527 O\n0.073171 0.018364 0.142238 O\n0.249523 0.225420 0.151738 O\n0.763063 0.575050 0.163616 O\n0.253878 0.706453 0.215919 O\n0.753878 0.206453 0.284081 O\n0.263063 0.075050 0.336384 O\n0.749523 0.725420 0.348262 O\n0.928086 0.517259 0.363473 O\n0.573171 0.518364 0.357762 O\n0.250823 0.350105 0.390216 O\n0.742214 0.995906 0.402926 O\n0.928797 0.178614 0.493416 O\n0.567517 0.183674 0.489635 O\n",
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"formula_full": "Na8 Sr4 Li4 V4 P8 O36",
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{
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"id": "mp-698522",
"created_at": "2022-09-04T14:40:21.361125Z",
"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Sb",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sb",
"density": 3.11616455282948,
"density_atomic": 0.07014774493411442,
"volume": 655.7587851641567,
"volume_molar": 8.584938497532937,
"formula_full": "Sb6 P4 H12 C4 N2 O18",
"formula_reduced": "Sb3P2H6C2NO9",
"formula_anonymous": "AB2C2D3E6F9",
"energy": -279.37547691,
"energy_per_atom": -6.073379932826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.00947691,
"band_gap": 0.0346999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9998467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.570000Z",
"spacegroup": 2
},
{
"id": "mp-1233148",
"created_at": "2022-09-04T14:40:20.183138Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.255075 2.893786 -2.073413\n4.584741 -3.873133 -2.843488\n0.375489 -0.972357 -9.400941\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.656576 0.372725 0.453698 K\n0.955460 0.519962 0.683283 Ca\n0.008062 0.470247 0.988473 Ni\n0.489602 0.089128 0.999417 Ni\n0.563013 0.778443 0.883741 H\n0.319016 0.296770 0.204003 H\n0.497947 0.498811 0.000151 H\n0.942590 0.925426 0.234209 Se\n0.109274 0.999069 0.768190 Se\n0.817480 0.763638 0.434259 O\n0.205758 0.210623 0.570128 O\n0.277328 0.831500 0.204917 O\n0.835367 0.215823 0.207571 O\n0.769389 0.172564 0.785454 O\n0.085709 0.764551 0.743239 O\n0.647233 0.606511 0.914952 O\n0.336703 0.356146 0.083856 O\n0.817919 0.866983 0.123584 O\n0.191908 0.251700 0.881208 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Ca",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "Ca-H-K-Ni-O-Se",
"density": 3.17060957279354,
"density_atomic": 0.07010292577457203,
"volume": 271.03005744864,
"volume_molar": 8.590427137613666,
"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
"formula_reduced": "KCaNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.27898684,
"energy_per_atom": -5.751525623157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.32698684000002,
"band_gap": 1.7653,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.351000Z",
"spacegroup": 1
}
]
}