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{
"id": "mp-24272",
"created_at": "2022-09-04T14:48:12.882708Z",
"structure_string": "Ca1 H20 C4 S4 N2 O12\n1.0\n7.720226 0.000000 0.000000\n3.574282 7.459673 0.000000\n1.971274 2.142421 8.097233\nCa H C S N O\n1 20 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ca\n0.796587 0.164935 0.966417 H\n0.990796 0.486117 0.793167 H\n0.009204 0.513883 0.206833 H\n0.203413 0.835065 0.033583 H\n0.835107 0.950541 0.921720 H\n0.164893 0.049459 0.078280 H\n0.608515 0.077112 0.024265 H\n0.192271 0.295743 0.729030 H\n0.807729 0.704257 0.270970 H\n0.144200 0.531118 0.605169 H\n0.855800 0.468882 0.394831 H\n0.200344 0.878481 0.711244 H\n0.588549 0.600532 0.693902 H\n0.338644 0.310158 0.212273 H\n0.661356 0.689842 0.787727 H\n0.391485 0.922888 0.975735 H\n0.063263 0.083308 0.630925 H\n0.799656 0.121519 0.288756 H\n0.936737 0.916692 0.369075 H\n0.411451 0.399468 0.306098 H\n0.730659 0.088349 0.933558 C\n0.137575 0.441559 0.730226 C\n0.862425 0.558441 0.269774 C\n0.269341 0.911651 0.066442 C\n0.644464 0.215295 0.737883 S\n0.355536 0.784705 0.262117 S\n0.283293 0.465195 0.846748 S\n0.716707 0.534805 0.153252 S\n0.497431 0.420368 0.748588 N\n0.502569 0.579632 0.251412 N\n0.191594 0.764335 0.378591 O\n0.549567 0.113317 0.699990 O\n0.367679 0.297216 0.322664 O\n0.281232 0.335694 0.009798 O\n0.718768 0.664306 0.990202 O\n0.208583 0.660292 0.847117 O\n0.791417 0.339708 0.152883 O\n0.632321 0.702784 0.677336 O\n0.808406 0.235665 0.621409 O\n0.800673 0.997848 0.351951 O\n0.199327 0.002152 0.648049 O\n0.450433 0.886683 0.300010 O\n",
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{
"id": "mp-1172967",
"created_at": "2022-09-04T14:48:12.915522Z",
"structure_string": "Li2 Ni4 O8\n1.0\n4.935829 0.102269 2.818241\n1.700272 4.724103 2.891372\n-0.056988 0.047203 5.736902\nLi Ni O\n2 4 8\ndirect\n0.122091 0.112817 0.130659 Li\n0.877980 0.887222 0.869285 Li\n0.500106 0.499918 0.500178 Ni\n0.499874 0.000111 0.499989 Ni\n0.999864 0.499722 0.500247 Ni\n0.500077 0.499985 0.999754 Ni\n0.266775 0.254516 0.708055 O\n0.758105 0.746080 0.714583 O\n0.733271 0.745511 0.291815 O\n0.258836 0.699144 0.272236 O\n0.242036 0.253833 0.285441 O\n0.289233 0.755589 0.743308 O\n0.740928 0.301191 0.727650 O\n0.710831 0.244360 0.256798 O\n",
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"density": 4.700239420212382,
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"formula_full": "Li2 Ni4 O8",
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},
{
"id": "mp-1216303",
"created_at": "2022-09-04T14:48:12.915930Z",
"structure_string": "V2 P2 O10\n1.0\n3.819930 3.525377 0.000000\n-3.819930 3.525377 0.000000\n0.000000 3.234628 6.281321\nV P O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.642940 0.357060 0.250000 P\n0.357060 0.642940 0.750000 P\n0.730060 0.210860 0.085043 O\n0.210860 0.730060 0.585043 O\n0.670781 0.717902 0.633727 O\n0.717902 0.670781 0.133727 O\n0.269940 0.789140 0.914957 O\n0.789140 0.269940 0.414957 O\n0.329219 0.282098 0.366273 O\n0.282098 0.329219 0.866273 O\n0.941920 0.058080 0.750000 O\n0.058080 0.941920 0.250000 O\n",
"nsites": 14,
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"elements": [
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"formula_full": "V2 P2 O10",
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"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:38:38.626000Z",
"spacegroup": 15
},
{
"id": "mp-753549",
"created_at": "2022-09-04T14:48:13.115493Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.813664 0.000000 0.000000\n-0.931417 6.019756 0.000000\n-1.108383 -1.328234 5.889330\nLi V O F\n1 6 7 5\ndirect\n0.993631 0.981238 0.000666 Li\n0.301001 0.608052 0.134478 V\n0.850375 0.661587 0.380965 V\n0.595486 0.158067 0.340690 V\n0.403563 0.851950 0.663523 V\n0.152441 0.348001 0.603757 V\n0.685940 0.409349 0.870413 V\n0.932358 0.657378 0.077065 O\n0.566031 0.413588 0.178087 O\n0.579479 0.829487 0.411564 O\n0.187901 0.575380 0.421480 O\n0.821516 0.427403 0.588305 O\n0.413407 0.177563 0.586898 O\n0.420291 0.593975 0.829536 O\n0.323204 0.949121 0.094106 F\n0.934193 0.107843 0.318924 F\n0.057871 0.888773 0.673624 F\n0.682424 0.063404 0.900125 F\n0.098888 0.297845 0.925794 F\n",
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"density_atomic": 0.09218471014208802,
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"formula_full": "Li1 V6 O7 F5",
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"updated_at": "2021-11-28T01:38:42.701000Z",
"spacegroup": 1
},
{
"id": "mp-763609",
"created_at": "2022-09-04T14:48:13.134991Z",
"structure_string": "Li4 Mn5 O10\n1.0\n-5.193793 0.000000 0.000000\n0.316906 5.226606 0.000000\n-0.098683 -2.485405 -7.590353\nLi Mn O\n4 5 10\ndirect\n0.564975 0.874207 0.202960 Li\n0.426839 0.309705 0.208546 Li\n0.417821 0.474736 0.589200 Li\n0.425236 0.076688 0.800564 Li\n0.999719 0.005340 0.005299 Mn\n0.009926 0.591462 0.198937 Mn\n0.973911 0.801944 0.595118 Mn\n0.984050 0.199579 0.398628 Mn\n0.980549 0.408930 0.801088 Mn\n0.818153 0.664098 0.010279 O\n0.208348 0.978234 0.210407 O\n0.806932 0.854084 0.390239 O\n0.210677 0.329861 0.015060 O\n0.770016 0.228224 0.217251 O\n0.197894 0.511452 0.386616 O\n0.782932 0.452491 0.575056 O\n0.191024 0.728930 0.769366 O\n0.178960 0.159570 0.606459 O\n0.792760 0.083822 0.818912 O\n",
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"formula_full": "Li4 Mn5 O10",
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{
"id": "mp-18341",
"created_at": "2022-09-04T14:48:13.168681Z",
"structure_string": "Er4 Pt4 F28\n1.0\n5.515580 0.000000 0.000000\n0.000000 8.818522 0.000000\n0.000000 5.494546 10.588475\nEr Pt F\n4 4 28\ndirect\n0.761204 0.814443 0.764247 Er\n0.261204 0.185557 0.735753 Er\n0.238796 0.185557 0.235753 Er\n0.738796 0.814443 0.264247 Er\n0.759456 0.272178 0.956928 Pt\n0.259456 0.727822 0.543072 Pt\n0.240544 0.727822 0.043072 Pt\n0.740544 0.272178 0.456928 Pt\n0.436623 0.702675 0.915039 F\n0.936623 0.297325 0.584961 F\n0.563377 0.297325 0.084961 F\n0.063377 0.702675 0.415039 F\n0.437446 0.276367 0.543408 F\n0.937446 0.723633 0.956592 F\n0.562554 0.723633 0.456592 F\n0.062554 0.276367 0.043408 F\n0.777071 0.522879 0.858308 F\n0.277071 0.477121 0.641692 F\n0.222929 0.477121 0.141692 F\n0.722929 0.522879 0.358308 F\n0.753355 0.021711 0.050746 F\n0.253355 0.978289 0.449254 F\n0.246645 0.978289 0.949254 F\n0.746645 0.021711 0.550746 F\n0.965019 0.724347 0.637197 F\n0.465019 0.275653 0.862803 F\n0.034981 0.275653 0.362803 F\n0.534981 0.724347 0.137197 F\n0.050466 0.746396 0.176271 F\n0.550466 0.253604 0.323729 F\n0.949534 0.253604 0.823729 F\n0.449534 0.746396 0.676271 F\n0.416505 0.970440 0.232852 F\n0.916505 0.029560 0.267148 F\n0.583495 0.029560 0.767148 F\n0.083495 0.970440 0.732852 F\n",
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"formula_full": "Er4 Pt4 F28",
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{
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"structure_string": "Na1 La1 Zr1 Ti1 O6\n1.0\n0.000000 -4.033476 -4.033476\n4.033476 0.000000 -4.033476\n4.033476 -4.033476 0.000000\nNa La Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757887 0.242113 0.242113 O\n0.242113 0.757887 0.757887 O\n0.757887 0.242113 0.757887 O\n0.242113 0.757887 0.242113 O\n0.757887 0.757887 0.242113 O\n0.242113 0.242113 0.757887 O\n",
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{
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"structure_string": "Mn1 V2 P2 H8 O14\n1.0\n8.404742 0.000000 0.000000\n-1.653548 6.476401 0.000000\n-0.571999 -0.223998 6.526594\nMn V P H O\n1 2 2 8 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.244934 0.108232 0.388852 V\n0.755066 0.891768 0.611148 V\n0.629971 0.905120 0.159378 P\n0.370029 0.094880 0.840622 P\n0.547889 0.215135 0.122495 H\n0.851462 0.205390 0.740166 H\n0.457753 0.635729 0.336300 H\n0.794205 0.469615 0.901334 H\n0.205795 0.530385 0.098666 H\n0.542247 0.364271 0.663700 H\n0.452111 0.784865 0.877505 H\n0.148538 0.794610 0.259834 H\n0.504284 0.057355 0.268953 O\n0.346570 0.554571 0.359497 O\n0.536497 0.234256 0.982606 O\n0.175015 0.589001 0.239738 O\n0.090881 0.903689 0.295676 O\n0.877253 0.791992 0.761005 O\n0.337816 0.192686 0.666876 O\n0.122747 0.208008 0.238995 O\n0.824985 0.410999 0.760262 O\n0.463503 0.765744 0.017394 O\n0.653430 0.445429 0.640503 O\n0.662184 0.807314 0.333124 O\n0.909119 0.096311 0.704324 O\n0.495716 0.942645 0.731047 O\n",
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{
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{
"id": "mp-1233896",
"created_at": "2022-09-04T14:48:12.893821Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n10.225143 -0.400686 6.460558\n4.393254 4.713974 0.492869\n-1.327597 0.047939 8.219332\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.935962 0.563882 0.515542 Rb\n0.538375 0.462175 0.496412 Rb\n0.282116 0.518637 0.208305 Mg\n0.245072 0.010799 0.014930 Cu\n0.196238 0.500351 0.854339 Cu\n0.746070 0.996523 0.988416 Cu\n0.749180 0.501189 0.994094 Cu\n0.139551 0.212657 0.823964 H\n0.385651 0.783247 0.188289 H\n0.501162 0.538362 0.002162 H\n0.734167 0.262765 0.786311 H\n0.921691 0.557161 0.027352 H\n0.406639 0.095841 0.334318 S\n0.084156 0.890254 0.685190 S\n0.953247 0.044790 0.273242 S\n0.525454 0.998781 0.791307 S\n0.045751 0.142173 0.231258 O\n0.075799 0.734092 0.205446 O\n0.275283 0.225123 0.287544 O\n0.341760 0.160428 0.534782 O\n0.126250 0.305959 0.933671 O\n0.378609 0.692750 0.098632 O\n0.178175 0.784881 0.479395 O\n0.482724 0.215584 0.254381 O\n0.197265 0.775838 0.760954 O\n0.389706 0.301616 0.914174 O\n0.518476 0.789822 0.238572 O\n0.864639 0.128153 0.173920 O\n0.452742 0.868428 0.805693 O\n0.847378 0.155785 0.477166 O\n0.677709 0.324529 0.923200 O\n0.808952 0.687808 0.058714 O\n0.607929 0.971195 0.598345 O\n0.634792 0.868436 0.866167 O\n0.979013 0.195664 0.755356 O\n0.992556 0.796822 0.754395 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.3129598154007223,
"density_atomic": 0.07956466002608051,
"volume": 452.46218595290367,
"volume_molar": 7.568863812182446,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.41702698,
"energy_per_atom": -5.900472971666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.67702698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0170255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.496000Z",
"spacegroup": 1
},
{
"id": "mp-22210",
"created_at": "2022-09-04T14:48:12.898207Z",
"structure_string": "Co2 As1\n1.0\n1.957800 -3.391010 0.000000\n1.957800 3.391010 0.000000\n0.000000 0.000000 2.760496\nCo As\n2 1\ndirect\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.500000 Co\n0.000000 0.000000 0.500000 As\n",
"nsites": 3,
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"elements": [
"Co",
"As"
],
"chemical_system": "As-Co",
"density": 8.734027607821071,
"density_atomic": 0.08184774944881343,
"volume": 36.65342077458297,
"volume_molar": 7.357735308001562,
"formula_full": "Co2 As1",
"formula_reduced": "Co2As",
"formula_anonymous": "AB2",
"energy": -18.71646105,
"energy_per_atom": -6.23882035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.71646105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5531726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.345000Z",
"spacegroup": 187
},
{
"id": "mp-1220881",
"created_at": "2022-09-04T14:48:12.904806Z",
"structure_string": "Na1 Ti2 Tl1 O6\n1.0\n-3.861718 3.861718 0.000000\n-3.861718 -3.861718 0.000000\n-3.861718 0.000000 4.109710\nNa Ti Tl O\n1 2 1 6\ndirect\n0.999514 0.999514 0.000971 Na\n0.758312 0.258312 0.483376 Ti\n0.258312 0.758312 0.483376 Ti\n0.479056 0.479056 0.041889 Tl\n0.039568 0.539568 0.920863 O\n0.539568 0.039568 0.920863 O\n0.048193 0.048193 0.410596 O\n0.541212 0.541212 0.410596 O\n0.541212 0.048193 0.410596 O\n0.048193 0.541212 0.410596 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ti",
"Tl",
"O"
],
"chemical_system": "Na-O-Ti-Tl",
"density": 5.677642819703491,
"density_atomic": 0.08158263236477878,
"volume": 122.5751083304986,
"volume_molar": 7.381645560385112,
"formula_full": "Na1 Ti2 Tl1 O6",
"formula_reduced": "NaTi2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -74.50599968,
"energy_per_atom": -7.450599968000001,
"energy_above_hull": null,
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"energy_uncorrected": -70.38399968,
"band_gap": 0.0,
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"total_magnetization": 0.0002844,
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"updated_at": "2021-11-28T01:38:41.959000Z",
"spacegroup": 107
}
]
}