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{
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{
"id": "mp-776573",
"created_at": "2022-09-04T14:41:19.928093Z",
"structure_string": "Li4 Fe8 O12 F4\n1.0\n4.249729 6.763905 0.000000\n-4.249729 6.763905 0.000000\n0.000000 2.607154 5.393605\nLi Fe O F\n4 8 12 4\ndirect\n0.011725 0.251109 0.101398 Li\n0.736762 0.996217 0.393456 Li\n0.251109 0.011725 0.601398 Li\n0.996217 0.736762 0.893456 Li\n0.765405 0.221626 0.771400 Fe\n0.009867 0.503659 0.504726 Fe\n0.503659 0.009867 0.004726 Fe\n0.370519 0.375268 0.137129 Fe\n0.641799 0.612901 0.864256 Fe\n0.612901 0.641799 0.364256 Fe\n0.375268 0.370519 0.637129 Fe\n0.221626 0.765405 0.271400 Fe\n0.870051 0.379832 0.841833 O\n0.614597 0.139199 0.655044 O\n0.615660 0.140515 0.109727 O\n0.522292 0.486524 0.741651 O\n0.747922 0.716691 0.507897 O\n0.275288 0.255857 0.990808 O\n0.716691 0.747922 0.007897 O\n0.255857 0.275288 0.490808 O\n0.486524 0.522292 0.241651 O\n0.139199 0.614597 0.155044 O\n0.379832 0.870051 0.341833 O\n0.140515 0.615660 0.609727 O\n0.998968 0.997073 0.246897 F\n0.870460 0.372210 0.383777 F\n0.372210 0.870460 0.883777 F\n0.997073 0.998968 0.746897 F\n",
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"formula_full": "Li4 Fe8 O12 F4",
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"spacegroup": 9
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{
"id": "mp-774684",
"created_at": "2022-09-04T14:41:19.931419Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.248153 0.000000 0.000000\n0.000000 5.246204 0.000000\n0.000000 0.793345 18.346003\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.972047 0.758662 0.880657 Na\n0.472047 0.241338 0.619343 Na\n0.527953 0.758662 0.380657 Na\n0.027953 0.241338 0.119343 Na\n0.266693 0.216982 0.827672 Mn\n0.766693 0.783018 0.672328 Mn\n0.233307 0.216982 0.327672 Mn\n0.733307 0.783018 0.172328 Mn\n0.760196 0.277539 0.782576 P\n0.260196 0.722461 0.717424 P\n0.739804 0.277539 0.282576 P\n0.239804 0.722461 0.217424 P\n0.254577 0.274009 0.957869 C\n0.754577 0.725991 0.542131 C\n0.245423 0.274009 0.457869 C\n0.745423 0.725991 0.042131 C\n0.751966 0.693799 0.976409 O\n0.257906 0.050886 0.927157 O\n0.257611 0.461456 0.906603 O\n0.954064 0.208155 0.832699 O\n0.569660 0.214313 0.833812 O\n0.767642 0.567767 0.761652 O\n0.252905 0.874289 0.786959 O\n0.752905 0.125711 0.713041 O\n0.267642 0.432233 0.738348 O\n0.454064 0.791845 0.667301 O\n0.069660 0.785687 0.666188 O\n0.757611 0.538544 0.593397 O\n0.757906 0.949114 0.572843 O\n0.251966 0.306201 0.523591 O\n0.748034 0.693799 0.476409 O\n0.242094 0.050886 0.427157 O\n0.242389 0.461456 0.406603 O\n0.930340 0.214313 0.333812 O\n0.545936 0.208155 0.332699 O\n0.732358 0.567767 0.261652 O\n0.247095 0.874289 0.286959 O\n0.747095 0.125711 0.213041 O\n0.232358 0.432233 0.238348 O\n0.430340 0.785687 0.166188 O\n0.045936 0.791845 0.167301 O\n0.742389 0.538544 0.093397 O\n0.742094 0.949114 0.072843 O\n0.248034 0.306201 0.023591 O\n",
"nsites": 44,
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"elements": [
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"P",
"C",
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],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5724997842586044,
"density_atomic": 0.07316685477177176,
"volume": 601.3651965394511,
"volume_molar": 8.230695140285546,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"energy": -334.73615272,
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"updated_at": "2021-11-28T01:35:18.242000Z",
"spacegroup": 14
},
{
"id": "mp-1221149",
"created_at": "2022-09-04T14:41:20.272217Z",
"structure_string": "Na8 Th1 U1 Mo8 O32\n1.0\n-5.730158 5.730158 6.122904\n5.730158 -5.730158 6.122904\n5.730158 5.730158 -6.122904\nNa Th U Mo O\n8 1 1 8 32\ndirect\n0.595138 0.485000 0.649986 Na\n0.835014 0.945152 0.350014 Na\n0.234230 0.084257 0.388157 Na\n0.696100 0.846072 0.611843 Na\n0.153928 0.765770 0.850028 Na\n0.915743 0.303900 0.149972 Na\n0.515000 0.164986 0.110137 Na\n0.054848 0.404862 0.889863 Na\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 U\n0.926681 0.665930 0.087794 Mo\n0.578135 0.838886 0.912206 Mo\n0.419416 0.826766 0.237228 Mo\n0.589537 0.182188 0.762772 Mo\n0.817812 0.580584 0.407350 Mo\n0.173234 0.410463 0.592650 Mo\n0.334070 0.421865 0.260751 Mo\n0.161114 0.073319 0.739249 Mo\n0.711136 0.541722 0.944203 O\n0.597519 0.766933 0.055797 O\n0.292792 0.845618 0.325737 O\n0.519880 0.967055 0.674263 O\n0.032945 0.707208 0.552825 O\n0.154382 0.480120 0.447175 O\n0.458278 0.402481 0.169414 O\n0.233067 0.288864 0.830586 O\n0.015276 0.651357 0.965076 O\n0.686281 0.050199 0.034924 O\n0.404440 0.933936 0.133325 O\n0.800611 0.271115 0.866675 O\n0.728885 0.595560 0.529496 O\n0.066064 0.199389 0.470504 O\n0.348643 0.313719 0.363918 O\n0.949801 0.984724 0.636082 O\n0.006026 0.598476 0.231731 O\n0.366745 0.774295 0.768269 O\n0.354423 0.615337 0.090381 O\n0.524956 0.264042 0.909619 O\n0.735958 0.645577 0.260914 O\n0.384663 0.475044 0.739086 O\n0.401524 0.633255 0.407550 O\n0.225705 0.993974 0.592450 O\n0.969058 0.866892 0.201944 O\n0.664947 0.767114 0.798056 O\n0.618794 0.917220 0.398694 O\n0.518527 0.220101 0.601306 O\n0.779899 0.381206 0.298426 O\n0.082780 0.481473 0.701574 O\n0.133108 0.335053 0.102166 O\n0.232886 0.030942 0.897834 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 3.992449912823949,
"density_atomic": 0.06217551175097126,
"volume": 804.1751260570676,
"volume_molar": 9.68571160961281,
"formula_full": "Na8 Th1 U1 Mo8 O32",
"formula_reduced": "Na8ThU(MoO4)8",
"formula_anonymous": "ABC8D8E32",
"energy": -391.70606679,
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"spacegroup": 82
},
{
"id": "mp-20773",
"created_at": "2022-09-04T14:41:20.003548Z",
"structure_string": "Pu1 As1\n1.0\n3.525792 0.000000 0.000000\n0.000000 3.525792 0.000000\n0.000000 0.000000 3.525792\nPu As\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 As\n",
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"volume": 43.829858043813594,
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"formula_full": "Pu1 As1",
"formula_reduced": "PuAs",
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},
{
"id": "mp-1346622",
"created_at": "2022-09-04T14:41:19.935925Z",
"structure_string": "Y4 Ni4 O14\n1.0\n0.000000 4.937756 4.937756\n4.937756 0.000000 4.937756\n4.937756 4.937756 0.000000\nY Ni O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.295942 0.295942 0.704058 O\n0.545942 0.545942 0.954058 O\n0.704058 0.295942 0.704058 O\n0.704058 0.295942 0.295942 O\n0.295942 0.704058 0.704058 O\n0.295942 0.704058 0.295942 O\n0.704058 0.704058 0.295942 O\n0.954058 0.545942 0.545942 O\n0.545942 0.954058 0.954058 O\n0.954058 0.954058 0.545942 O\n0.954058 0.545942 0.954058 O\n0.545942 0.954058 0.545942 O\n",
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"formula_full": "Y4 Ni4 O14",
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"spacegroup": 227
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{
"id": "mp-1235582",
"created_at": "2022-09-04T14:41:20.075554Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.525458 -0.228643 -0.044641\n-0.148878 10.144912 1.168070\n-0.326160 -0.545053 11.109882\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.194742 0.377954 0.330471 Li\n0.979499 0.586460 0.183451 Au\n0.023100 0.992502 0.989352 Au\n0.002335 0.403448 0.821585 Au\n0.010236 0.013430 0.486266 Au\n0.720207 0.878848 0.245306 Se\n0.210448 0.702505 0.908636 Se\n0.818639 0.265090 0.091498 Se\n0.297630 0.131438 0.740357 Se\n0.317498 0.475912 0.671125 Cl\n0.688725 0.499473 0.351776 Cl\n0.349701 0.194384 0.453005 Cl\n0.685825 0.833019 0.520153 Cl\n0.674249 0.954838 0.100440 O\n0.708679 0.340520 0.954553 O\n0.021370 0.787649 0.231842 O\n0.112160 0.171959 0.056181 O\n0.063559 0.380161 0.158984 O\n0.931915 0.812872 0.923422 O\n0.303930 0.647631 0.053570 O\n0.983143 0.213830 0.771139 O\n0.910053 0.018871 0.306961 O\n0.927381 0.587291 0.864256 O\n0.363400 0.038874 0.874434 O\n0.104355 0.003540 0.667188 O\n",
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"formula_full": "Li1 Au4 Se4 Cl4 O12",
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{
"id": "mp-752786",
"created_at": "2022-09-04T14:41:20.094321Z",
"structure_string": "Ti3 Co3 Te2 O16\n1.0\n3.001435 5.232135 0.000000\n-3.001435 5.232135 0.000000\n0.000000 0.238518 9.294643\nTi Co Te O\n3 3 2 16\ndirect\n0.340897 0.836368 0.791343 Ti\n0.836368 0.340897 0.791343 Ti\n0.163291 0.163291 0.293920 Ti\n0.829283 0.829283 0.792666 Co\n0.165335 0.653713 0.286248 Co\n0.653713 0.165335 0.286248 Co\n0.670532 0.670532 0.511753 Te\n0.338896 0.338896 0.012887 Te\n0.356388 0.831328 0.397799 O\n0.524666 0.524666 0.654712 O\n0.650666 0.650666 0.898125 O\n0.008730 0.008730 0.707072 O\n0.998319 0.998319 0.206672 O\n0.831328 0.356388 0.397799 O\n0.510549 0.953166 0.651961 O\n0.953166 0.510549 0.651961 O\n0.182773 0.182773 0.894985 O\n0.830360 0.830360 0.407712 O\n0.045550 0.468156 0.151896 O\n0.468156 0.045550 0.151896 O\n0.328757 0.328757 0.390350 O\n0.182801 0.652020 0.900019 O\n0.476862 0.476862 0.155067 O\n0.652020 0.182801 0.900019 O\n",
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"density_atomic": 0.08221302889461975,
"volume": 291.9245321901846,
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"formula_full": "Ti3 Co3 Te2 O16",
"formula_reduced": "Ti3Co3(TeO8)2",
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"energy": -180.25096807,
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"spacegroup": 8
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{
"id": "mp-752716",
"created_at": "2022-09-04T14:41:19.724394Z",
"structure_string": "Li4 V2 Ni2 P4 O16\n1.0\n-0.004589 0.000000 4.752527\n10.335044 -0.000002 -0.009792\n-0.000001 6.019446 0.000001\nLi V Ni P O\n4 2 2 4 16\ndirect\n0.000052 0.999968 0.999933 Li\n0.000053 0.999968 0.500068 Li\n0.500024 0.500018 0.999899 Li\n0.500025 0.500018 0.500101 Li\n0.484397 0.226564 0.749998 V\n0.515786 0.773173 0.250011 V\n0.017540 0.722792 0.750021 Ni\n0.982051 0.277219 0.249962 Ni\n0.410069 0.095940 0.249999 P\n0.589559 0.903916 0.750002 P\n0.920297 0.410383 0.750001 P\n0.080240 0.589867 0.249999 P\n0.705028 0.044566 0.750002 O\n0.294921 0.955195 0.249999 O\n0.733394 0.103793 0.249998 O\n0.266341 0.896270 0.750003 O\n0.243304 0.407630 0.750001 O\n0.757099 0.592502 0.249998 O\n0.203570 0.450595 0.250001 O\n0.796547 0.549522 0.749999 O\n0.267772 0.165392 0.046407 O\n0.267773 0.165392 0.453592 O\n0.731626 0.834475 0.546173 O\n0.731627 0.834475 0.953829 O\n0.785013 0.338930 0.543849 O\n0.785015 0.338930 0.956154 O\n0.215439 0.661253 0.043791 O\n0.215437 0.661254 0.456211 O\n",
"nsites": 28,
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"volume": 295.6603238265852,
"volume_molar": 6.358957454395994,
"formula_full": "Li4 V2 Ni2 P4 O16",
"formula_reduced": "Li2VNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 11
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{
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{
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"structure_string": "Zn12 S12\n1.0\n1.915997 -3.318604 0.000000\n1.915997 3.318604 0.000000\n0.000000 0.000000 38.848173\nZn S\n12 12\ndirect\n0.333333 0.666667 0.821568 Zn\n0.333333 0.666667 0.332902 Zn\n0.000000 0.000000 0.250434 Zn\n0.666667 0.333333 0.868251 Zn\n0.000000 0.000000 0.737150 Zn\n0.666667 0.333333 0.167861 Zn\n0.666667 0.333333 0.656872 Zn\n0.333333 0.666667 0.576519 Zn\n0.666667 0.333333 0.414786 Zn\n0.000000 0.000000 0.495941 Zn\n0.333333 0.666667 0.085410 Zn\n0.000000 0.000000 0.003059 Zn\n0.666667 0.333333 0.475711 S\n0.666667 0.333333 0.229373 S\n0.333333 0.666667 0.637044 S\n0.333333 0.666667 0.982983 S\n0.666667 0.333333 0.717357 S\n0.666667 0.333333 0.924744 S\n0.333333 0.666667 0.146903 S\n0.000000 0.000000 0.556603 S\n0.333333 0.666667 0.394153 S\n0.000000 0.000000 0.797595 S\n0.000000 0.000000 0.311928 S\n0.000000 0.000000 0.064856 S\n",
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{
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"structure_string": "Li5 Mn6 B6 O18\n1.0\n3.185354 8.254274 0.000000\n-3.185354 8.254274 0.000000\n0.000000 4.028766 7.177157\nLi Mn B O\n5 6 6 18\ndirect\n0.390822 0.390822 0.015279 Li\n0.891202 0.891202 0.019579 Li\n0.602095 0.602095 0.277318 Li\n0.759266 0.759266 0.699226 Li\n0.259473 0.259473 0.700514 Li\n0.692523 0.188647 0.631544 Mn\n0.188647 0.692523 0.631544 Mn\n0.992643 0.486314 0.368837 Mn\n0.486314 0.992643 0.368837 Mn\n0.316591 0.820925 0.999966 Mn\n0.820925 0.316591 0.999966 Mn\n0.415801 0.415801 0.332543 B\n0.909494 0.909494 0.340218 B\n0.508415 0.999196 0.992201 B\n0.582168 0.582168 0.668378 B\n0.999196 0.508415 0.992201 B\n0.084308 0.084308 0.675037 B\n0.560024 0.060204 0.075722 O\n0.060204 0.560024 0.075722 O\n0.470046 0.470046 0.139578 O\n0.968153 0.968153 0.149181 O\n0.813691 0.813691 0.412853 O\n0.319991 0.319991 0.416943 O\n0.428618 0.889625 0.100763 O\n0.889625 0.428618 0.100763 O\n0.460186 0.460186 0.439783 O\n0.943679 0.943679 0.464109 O\n0.543631 0.047343 0.797676 O\n0.047343 0.543631 0.797676 O\n0.636366 0.636366 0.475049 O\n0.140889 0.140889 0.484844 O\n0.484924 0.484924 0.745959 O\n0.987506 0.987506 0.749745 O\n0.621736 0.621736 0.782476 O\n0.122202 0.122202 0.794022 O\n",
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{
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"structure_string": "Li4 P12 W8 O52\n1.0\n19.043743 0.000000 0.000000\n0.000000 6.488985 0.000000\n0.000000 2.892018 9.386483\nLi P W O\n4 12 8 52\ndirect\n0.074889 0.815199 0.619933 Li\n0.845332 0.765613 0.029954 Li\n0.345332 0.234387 0.970046 Li\n0.574889 0.184801 0.380067 Li\n0.668203 0.908263 0.964638 P\n0.932853 0.979931 0.292962 P\n0.307423 0.755660 0.702652 P\n0.372740 0.743000 0.308734 P\n0.512098 0.408992 0.972555 P\n0.747522 0.520716 0.696793 P\n0.247522 0.479284 0.303207 P\n0.012098 0.591008 0.027445 P\n0.872740 0.257000 0.691266 P\n0.807423 0.244340 0.297348 P\n0.432853 0.020069 0.707038 P\n0.168203 0.091737 0.035362 P\n0.213171 0.933163 0.393017 W\n0.180051 0.629634 0.943785 W\n0.502760 0.867856 0.073618 W\n0.467658 0.562323 0.620303 W\n0.967658 0.437677 0.379697 W\n0.002760 0.132144 0.926382 W\n0.680051 0.370366 0.056215 W\n0.713171 0.066837 0.606983 W\n0.194139 0.935651 0.954332 O\n0.448026 0.977818 0.865423 O\n0.588637 0.917324 0.939181 O\n0.706227 0.959951 0.820693 O\n0.349274 0.973872 0.698841 O\n0.988794 0.815561 0.931504 O\n0.471130 0.878805 0.630737 O\n0.124747 0.924673 0.448410 O\n0.246467 0.830623 0.601368 O\n0.127790 0.701801 0.788045 O\n0.280498 0.657266 0.856522 O\n0.321835 0.896891 0.349045 O\n0.739420 0.757617 0.612284 O\n0.940630 0.744377 0.382426 O\n0.400063 0.846500 0.155704 O\n0.356600 0.596880 0.664275 O\n0.552650 0.803409 0.229164 O\n0.991892 0.436314 0.941406 O\n0.433669 0.670106 0.410931 O\n0.729935 0.471327 0.854962 O\n0.465104 0.456319 0.838686 O\n0.590220 0.421002 0.930074 O\n0.556994 0.549903 0.587793 O\n0.210447 0.621033 0.379728 O\n0.831234 0.474550 0.691551 O\n0.195450 0.315575 0.945204 O\n0.695450 0.684425 0.054796 O\n0.331234 0.525450 0.308449 O\n0.710447 0.378967 0.620272 O\n0.056994 0.450097 0.412207 O\n0.090220 0.578998 0.069926 O\n0.965104 0.543681 0.161314 O\n0.229935 0.528673 0.145038 O\n0.933669 0.329894 0.589069 O\n0.491892 0.563686 0.058594 O\n0.052650 0.196591 0.770836 O\n0.856600 0.403120 0.335725 O\n0.900063 0.153500 0.844296 O\n0.440630 0.255623 0.617574 O\n0.239420 0.242383 0.387716 O\n0.821835 0.103109 0.650955 O\n0.780498 0.342734 0.143478 O\n0.627790 0.298199 0.211955 O\n0.746467 0.169377 0.398632 O\n0.624747 0.075327 0.551590 O\n0.971130 0.121195 0.369263 O\n0.488794 0.184439 0.068496 O\n0.849274 0.026128 0.301159 O\n0.206227 0.040049 0.179307 O\n0.088637 0.082676 0.060819 O\n0.948026 0.022182 0.134577 O\n0.694139 0.064349 0.045668 O\n",
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]
}