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{
"id": "mp-1176635",
"created_at": "2022-09-04T14:41:20.571863Z",
"structure_string": "Li2 Mn2 F6\n1.0\n1.514592 -4.830310 0.000000\n1.514592 4.830310 0.000000\n0.000000 0.000000 7.106968\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.745349 0.254651 0.250000 Mn\n0.254651 0.745349 0.750000 Mn\n0.643648 0.356352 0.566901 F\n0.912822 0.087178 0.750000 F\n0.643648 0.356352 0.933099 F\n0.356352 0.643648 0.433099 F\n0.356352 0.643648 0.066901 F\n0.087178 0.912822 0.250000 F\n",
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"formula_full": "Li2 Mn2 F6",
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},
{
"id": "mp-1177921",
"created_at": "2022-09-04T14:45:17.074547Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.385794 0.000000 0.000000\n0.000000 5.519478 0.000000\n0.000000 2.549530 5.400869\nLi Mn F\n4 2 8\ndirect\n0.534422 0.622382 0.653046 Li\n0.965578 0.122382 0.653046 Li\n0.465578 0.377618 0.346954 Li\n0.034422 0.877618 0.346954 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.158044 0.223800 0.874166 F\n0.351807 0.720412 0.348942 F\n0.841956 0.776200 0.125834 F\n0.648193 0.279588 0.651058 F\n0.148193 0.220412 0.348942 F\n0.341956 0.723800 0.874166 F\n0.851807 0.779588 0.651058 F\n0.658044 0.276200 0.125834 F\n",
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"elements": [
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"Mn",
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],
"chemical_system": "F-Li-Mn",
"density": 2.995554519835116,
"density_atomic": 0.08720003262879242,
"volume": 160.5503986403024,
"volume_molar": 6.906122140614384,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:09.423000Z",
"spacegroup": 14
},
{
"id": "mp-1233766",
"created_at": "2022-09-04T14:44:22.213070Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.621976 4.877869 -2.875786\n5.169852 5.425194 -2.923650\n-0.248409 -5.153582 -2.902290\nMg Fe O F\n1 8 14 2\ndirect\n0.257054 0.236630 0.964738 Mg\n0.754129 0.236556 0.493861 Fe\n0.542647 0.964265 0.990741 Fe\n0.223907 0.311422 0.482100 Fe\n0.757114 0.775943 0.476642 Fe\n0.500237 0.533000 0.973977 Fe\n0.008986 0.951493 0.036474 Fe\n0.260317 0.745205 0.503640 Fe\n0.983696 0.520907 -0.003207 Fe\n0.986452 0.177989 0.343092 O\n0.953355 0.259372 0.829272 O\n0.559055 0.221871 0.154044 O\n0.341188 -0.000659 0.707156 O\n0.518697 0.334528 0.656430 O\n0.773494 0.576289 0.151808 O\n0.739544 0.915118 0.817935 O\n0.238843 0.443220 0.849873 O\n0.492175 0.685797 0.325432 O\n0.696828 0.967918 0.325582 O\n0.192731 0.471517 0.302870 O\n0.444183 0.725773 0.835599 O\n0.078635 0.766687 0.175281 O\n0.028745 0.811444 0.661201 O\n0.816411 0.515101 0.641879 F\n0.268244 0.074838 0.160720 F\n",
"nsites": 25,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.170244523935086,
"density_atomic": 0.08564791908807871,
"volume": 291.89267253872765,
"volume_molar": 7.031275043363218,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -182.71562478,
"energy_per_atom": -7.3086249912,
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"updated_at": "2021-11-28T01:36:27.720000Z",
"spacegroup": 1
},
{
"id": "mp-630511",
"created_at": "2022-09-04T14:42:24.108097Z",
"structure_string": "Ca4 Fe2 Cl2 O6\n1.0\n3.901417 0.000000 0.000000\n0.000000 3.901417 0.000000\n0.000000 0.000000 13.680393\nCa Fe Cl O\n4 2 2 6\ndirect\n0.000000 0.500000 0.340620 Ca\n0.000000 0.500000 0.094292 Ca\n0.500000 0.000000 0.905708 Ca\n0.500000 0.000000 0.659380 Ca\n0.000000 0.500000 0.790996 Fe\n0.500000 0.000000 0.209004 Fe\n0.000000 0.500000 0.576090 Cl\n0.500000 0.000000 0.423910 Cl\n0.500000 0.500000 0.766645 O\n0.500000 0.000000 0.068672 O\n0.000000 0.500000 0.931328 O\n0.500000 0.500000 0.233355 O\n0.000000 0.000000 0.766645 O\n0.000000 0.000000 0.233355 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
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"density_atomic": 0.06723334486349318,
"volume": 208.23000891038242,
"volume_molar": 8.957074457959838,
"formula_full": "Ca4 Fe2 Cl2 O6",
"formula_reduced": "Ca2FeClO3",
"formula_anonymous": "ABC2D3",
"energy": -94.91762146,
"energy_per_atom": -6.779830104285715,
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"updated_at": "2021-11-28T01:35:43.786000Z",
"spacegroup": 129
},
{
"id": "mp-1411153",
"created_at": "2022-09-04T14:46:52.512576Z",
"structure_string": "Mg1 Cr4 S8\n1.0\n6.051301 -3.479168 0.000000\n6.051301 3.479168 0.000000\n4.050969 0.000000 5.684408\nMg Cr S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.257692 0.728033 0.257692 S\n0.728033 0.257692 0.257692 S\n0.257692 0.257692 0.728033 S\n0.258475 0.258475 0.258475 S\n0.741525 0.741525 0.741525 S\n0.271967 0.742308 0.742308 S\n0.742308 0.742308 0.271967 S\n0.742308 0.271967 0.742308 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mg-S",
"density": 3.3911675881129204,
"density_atomic": 0.054313020847082914,
"volume": 239.35328577287584,
"volume_molar": 11.087839833021258,
"formula_full": "Mg1 Cr4 S8",
"formula_reduced": "Mg(CrS2)4",
"formula_anonymous": "AB4C8",
"energy": -86.54112714,
"energy_per_atom": -6.65700978,
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"updated_at": "2021-11-28T01:37:45.336000Z",
"spacegroup": 166
},
{
"id": "mp-1216839",
"created_at": "2022-09-04T14:40:54.770782Z",
"structure_string": "Tl2 Cr2 Ni2 F12\n1.0\n-3.647658 3.673188 5.195737\n3.647658 -3.673188 5.195737\n3.647658 3.673188 -5.195737\nTl Cr Ni F\n2 2 2 12\ndirect\n0.368021 0.618021 0.750000 Tl\n0.631979 0.381979 0.250000 Tl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.317814 0.067814 0.250000 F\n0.922857 0.672857 0.250000 F\n0.329326 0.684298 0.258913 F\n0.925385 0.070413 0.241087 F\n0.329326 0.070413 0.645028 F\n0.925385 0.684298 0.854972 F\n0.682186 0.932186 0.750000 F\n0.077143 0.327143 0.750000 F\n0.670674 0.315702 0.741087 F\n0.074615 0.929587 0.758913 F\n0.670674 0.929587 0.354972 F\n0.074615 0.315702 0.145028 F\n",
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"elements": [
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"Cr",
"Ni",
"F"
],
"chemical_system": "Cr-F-Ni-Tl",
"density": 5.117242045077535,
"density_atomic": 0.06464100271726837,
"volume": 278.46102695420336,
"volume_molar": 9.31628611384648,
"formula_full": "Tl2 Cr2 Ni2 F12",
"formula_reduced": "TlCrNiF6",
"formula_anonymous": "ABCD6",
"energy": -105.4789041,
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"updated_at": "2021-11-28T01:35:01.127000Z",
"spacegroup": 74
},
{
"id": "mp-705019",
"created_at": "2022-09-04T14:40:09.302538Z",
"structure_string": "Cr2 P10 O30\n1.0\n9.728387 0.000000 0.000000\n0.000000 5.215124 0.000000\n0.000000 4.465194 12.332153\nCr P O\n2 10 30\ndirect\n0.997256 0.009466 0.995809 Cr\n0.002744 0.009466 0.495809 Cr\n0.529896 0.472393 0.142673 P\n0.822912 0.430246 0.080444 P\n0.532291 0.522051 0.360296 P\n0.983236 0.010604 0.246132 P\n0.016764 0.010604 0.746132 P\n0.173863 0.587562 0.913585 P\n0.177088 0.430246 0.580444 P\n0.826137 0.587562 0.413585 P\n0.467709 0.522051 0.860296 P\n0.470104 0.472393 0.642673 P\n0.155052 0.730789 0.554894 O\n0.486292 0.247359 0.436051 O\n0.939250 0.045777 0.839854 O\n0.479136 0.745757 0.069090 O\n0.877234 0.757385 0.292639 O\n0.663502 0.641672 0.401062 O\n0.589443 0.278530 0.660873 O\n0.661688 0.362701 0.098605 O\n0.868578 0.301216 0.999622 O\n0.873820 0.714961 0.494424 O\n0.338312 0.362701 0.598605 O\n0.942588 0.970262 0.652028 O\n0.404238 0.496200 0.751298 O\n0.410557 0.278530 0.160873 O\n0.131422 0.301216 0.499622 O\n0.844948 0.730789 0.054894 O\n0.852420 0.289374 0.436266 O\n0.336498 0.641672 0.901062 O\n0.589244 0.710297 0.843362 O\n0.147580 0.289374 0.936266 O\n0.126180 0.714961 0.994424 O\n0.057412 0.970262 0.152028 O\n0.410756 0.710297 0.343362 O\n0.513708 0.247359 0.936051 O\n0.122766 0.757385 0.792639 O\n0.060750 0.045777 0.339854 O\n0.520864 0.745757 0.569090 O\n0.595762 0.496200 0.251298 O\n0.118327 0.270823 0.700236 O\n0.881673 0.270823 0.200236 O\n",
"nsites": 42,
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"P",
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],
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"density": 2.3719319072942935,
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"volume": 625.6686318980644,
"volume_molar": 8.97110612001612,
"formula_full": "Cr2 P10 O30",
"formula_reduced": "Cr(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -320.52584097,
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"updated_at": "2021-11-28T01:34:47.246000Z",
"spacegroup": 7
},
{
"id": "mp-754275",
"created_at": "2022-09-04T14:45:20.665797Z",
"structure_string": "Li4 Mn3 Co5 O16\n1.0\n2.861737 4.922853 0.000000\n-2.861737 4.922853 0.000000\n0.000000 0.029630 9.230998\nLi Mn Co O\n4 3 5 16\ndirect\n0.669667 0.669667 0.897742 Li\n0.006178 0.006178 0.999220 Li\n0.008727 0.008727 0.495203 Li\n0.332320 0.332320 0.394627 Li\n0.830288 0.830288 0.213287 Mn\n0.663069 0.173436 0.713564 Mn\n0.173436 0.663069 0.713564 Mn\n0.831220 0.338749 0.209575 Co\n0.665412 0.665412 0.481046 Co\n0.338749 0.831220 0.209575 Co\n0.173558 0.173558 0.714175 Co\n0.334515 0.334515 0.983702 Co\n0.834281 0.333964 0.599980 O\n0.520963 0.520963 0.336385 O\n0.666373 0.666373 0.106549 O\n0.000892 0.000892 0.307440 O\n0.003505 0.003505 0.810763 O\n0.333964 0.834281 0.599980 O\n0.956321 0.518593 0.339647 O\n0.518593 0.956321 0.339647 O\n0.167386 0.167386 0.105625 O\n0.838044 0.838044 0.599218 O\n0.479131 0.045007 0.842703 O\n0.045007 0.479131 0.842703 O\n0.337520 0.337520 0.606080 O\n0.669084 0.171673 0.101276 O\n0.482413 0.482413 0.842514 O\n0.171673 0.669084 0.101276 O\n",
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"O"
],
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"density": 4.745147594281843,
"density_atomic": 0.1076546498075344,
"volume": 260.09094869621106,
"volume_molar": 5.593943940894721,
"formula_full": "Li4 Mn3 Co5 O16",
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"energy": -197.06687525,
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"updated_at": "2021-11-28T01:37:04.352000Z",
"spacegroup": 8
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{
"id": "mp-705376",
"created_at": "2022-09-04T14:47:03.412682Z",
"structure_string": "Li2 Fe10 P16 O56\n1.0\n9.458399 0.000000 0.000000\n-4.700613 -9.644107 0.000000\n-3.678037 0.624782 -12.166922\nLi Fe P O\n2 10 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.513157 0.759370 0.072273 Fe\n0.910336 0.286125 0.378503 Fe\n0.097010 0.702030 0.108519 Fe\n0.089664 0.713875 0.621497 Fe\n0.179187 0.987933 0.257254 Fe\n0.902990 0.297970 0.891481 Fe\n0.486843 0.240630 0.927727 Fe\n0.820813 0.012067 0.742746 Fe\n0.515277 0.251065 0.434091 Fe\n0.484723 0.748935 0.565909 Fe\n0.188715 0.455447 0.596678 P\n0.835307 0.704595 0.206494 P\n0.563138 0.194057 0.689351 P\n0.436862 0.805943 0.310649 P\n0.209987 0.455086 0.098117 P\n0.292981 0.951161 0.536026 P\n0.201389 0.291678 0.292153 P\n0.302729 0.962208 0.046402 P\n0.790013 0.544914 0.901883 P\n0.548392 0.192987 0.190386 P\n0.798611 0.708322 0.707847 P\n0.164693 0.295405 0.793506 P\n0.697271 0.037792 0.953598 P\n0.451608 0.807013 0.809614 P\n0.707019 0.048839 0.463974 P\n0.811285 0.544553 0.403322 P\n0.041071 0.146603 0.746545 O\n0.130339 0.143566 0.242348 O\n0.255156 0.386001 0.706291 O\n0.479111 0.720933 0.908719 O\n0.309631 0.815093 0.527498 O\n0.321427 0.047973 0.945910 O\n0.356588 0.547375 0.054822 O\n0.932645 0.670312 0.701710 O\n0.690536 0.698267 0.109634 O\n0.923253 0.668596 0.482595 O\n0.643412 0.452625 0.945178 O\n0.076747 0.331404 0.517405 O\n0.105363 0.537819 0.620565 O\n0.715340 0.186696 0.968194 O\n0.554005 0.289026 0.594006 O\n0.894637 0.462181 0.379435 O\n0.958929 0.853397 0.253455 O\n0.858808 0.084886 0.427679 O\n0.708202 0.598854 0.789266 O\n0.471058 0.034702 0.141895 O\n0.503267 0.779764 0.222794 O\n0.447991 0.183484 0.271388 O\n0.552009 0.816516 0.728612 O\n0.080555 0.325296 0.027960 O\n0.732576 0.190811 0.738862 O\n0.528942 0.965298 0.858105 O\n0.692298 0.965451 0.569949 O\n0.678573 0.952027 0.054090 O\n0.348330 0.547897 0.566682 O\n0.309464 0.301733 0.890366 O\n0.073026 0.370438 0.818516 O\n0.284660 0.813304 0.031806 O\n0.496733 0.220236 0.777206 O\n0.267424 0.809189 0.261138 O\n0.663633 0.683627 0.599614 O\n0.869661 0.856434 0.757652 O\n0.549338 0.960598 0.365673 O\n0.868360 0.458577 0.874395 O\n0.067355 0.329688 0.298290 O\n0.275378 0.774054 0.753161 O\n0.926974 0.629562 0.181484 O\n0.690369 0.184907 0.472502 O\n0.336367 0.316373 0.400386 O\n0.131640 0.541423 0.125605 O\n0.141192 0.915114 0.572321 O\n0.445995 0.710974 0.405994 O\n0.836512 0.052740 0.903635 O\n0.919445 0.674704 0.972040 O\n0.520889 0.279067 0.091281 O\n0.724622 0.225946 0.246839 O\n0.450662 0.039402 0.634327 O\n0.163488 0.947260 0.096365 O\n0.291798 0.401146 0.210734 O\n0.307702 0.034549 0.430051 O\n0.744844 0.613999 0.293709 O\n0.651670 0.452103 0.433318 O\n",
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