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{
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{
"id": "mp-1222426",
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"structure_string": "Li1 C1 N1 O1\n1.0\n4.855724 -1.643988 0.000000\n4.855724 1.643988 0.000000\n4.299124 0.000000 2.792542\nLi C N O\n1 1 1 1\ndirect\n0.994741 0.994741 0.994741 Li\n0.502538 0.502538 0.502538 C\n0.586040 0.586040 0.586040 N\n0.416681 0.416681 0.416681 O\n",
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{
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"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
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],
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"formula_full": "Li3 V1 Cr1 P2 O8 F2",
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"updated_at": "2021-11-28T01:34:45.492000Z",
"spacegroup": 1
},
{
"id": "mp-542158",
"created_at": "2022-09-04T14:44:04.047408Z",
"structure_string": "Fe4 Ni4 P4 O20\n1.0\n6.432636 0.000000 0.000000\n0.000000 7.401116 0.000000\n0.000000 0.000000 7.491673\nFe Ni P O\n4 4 4 20\ndirect\n0.250000 0.649576 0.206549 Fe\n0.750000 0.850424 0.706549 Fe\n0.750000 0.350424 0.793451 Fe\n0.250000 0.149576 0.293451 Fe\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.630171 0.141558 P\n0.750000 0.130171 0.358442 P\n0.250000 0.869829 0.641558 P\n0.250000 0.369829 0.858442 P\n0.555806 0.631371 0.264560 O\n0.250000 0.399069 0.360156 O\n0.750000 0.100931 0.860156 O\n0.750000 0.803747 0.025937 O\n0.750000 0.303747 0.474063 O\n0.250000 0.899069 0.139844 O\n0.750000 0.600931 0.639844 O\n0.055806 0.368629 0.735440 O\n0.055806 0.868629 0.764560 O\n0.750000 0.460579 0.025049 O\n0.555806 0.131371 0.235440 O\n0.250000 0.039421 0.525049 O\n0.250000 0.539421 0.974951 O\n0.944194 0.631371 0.264560 O\n0.444194 0.368629 0.735440 O\n0.944194 0.131371 0.235440 O\n0.444194 0.868629 0.764560 O\n0.250000 0.196253 0.974063 O\n0.250000 0.696253 0.525937 O\n0.750000 0.960579 0.474951 O\n",
"nsites": 32,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 4.199603403986262,
"density_atomic": 0.08971911427251122,
"volume": 356.66870164147826,
"volume_molar": 6.712216018660703,
"formula_full": "Fe4 Ni4 P4 O20",
"formula_reduced": "FeNiPO5",
"formula_anonymous": "ABCD5",
"energy": -244.10193962,
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"updated_at": "2021-11-28T01:36:25.015000Z",
"spacegroup": 62
},
{
"id": "mp-1194382",
"created_at": "2022-09-04T14:47:39.677798Z",
"structure_string": "Mg4 Ti8 O16\n1.0\n6.066141 0.000000 0.000000\n0.000000 6.066141 0.000000\n0.000000 0.000000 8.480974\nMg Ti O\n4 8 16\ndirect\n0.245251 0.754749 0.750000 Mg\n0.754749 0.245251 0.250000 Mg\n0.254749 0.254749 0.500000 Mg\n0.745251 0.745251 0.000000 Mg\n0.491199 0.251249 0.880398 Ti\n0.508801 0.748751 0.380398 Ti\n0.751249 0.008801 0.630398 Ti\n0.248751 0.991199 0.130398 Ti\n0.748751 0.508801 0.619602 Ti\n0.251249 0.491199 0.119602 Ti\n0.008801 0.751249 0.369602 Ti\n0.991199 0.248751 0.869602 Ti\n0.984702 0.256449 0.629392 O\n0.015298 0.743551 0.129392 O\n0.756449 0.515298 0.379392 O\n0.243551 0.484702 0.879392 O\n0.743551 0.015298 0.870608 O\n0.256449 0.984702 0.370608 O\n0.515298 0.756449 0.620608 O\n0.484702 0.243551 0.120608 O\n0.745068 0.478103 0.866680 O\n0.254932 0.521897 0.366680 O\n0.978103 0.754932 0.616680 O\n0.021897 0.245068 0.116680 O\n0.521897 0.254932 0.633320 O\n0.478103 0.745068 0.133320 O\n0.754932 0.978103 0.383320 O\n0.245068 0.021897 0.883320 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.9169006565810283,
"density_atomic": 0.08971959367600384,
"volume": 312.0834463552503,
"volume_molar": 6.712180152918666,
"formula_full": "Mg4 Ti8 O16",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -238.91080302,
"energy_per_atom": -8.532528679285715,
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"updated_at": "2021-11-28T01:38:13.668000Z",
"spacegroup": 92
},
{
"id": "mp-757332",
"created_at": "2022-09-04T14:40:29.565262Z",
"structure_string": "Li4 Mn3 V1 P4 O16\n1.0\n6.170368 0.000000 0.000000\n0.000000 4.789895 0.000000\n0.000000 0.005162 10.559196\nLi Mn V P O\n4 3 1 4 16\ndirect\n0.249227 0.000171 0.000348 Li\n0.750773 0.000171 0.000348 Li\n0.749004 0.500620 0.500842 Li\n0.250996 0.500620 0.500842 Li\n0.000000 0.028138 0.281715 Mn\n0.000000 0.473437 0.779606 Mn\n0.500000 0.527685 0.219707 Mn\n0.500000 0.978035 0.723113 V\n0.500000 0.089387 0.409198 P\n0.500000 0.409734 0.906657 P\n0.000000 0.589995 0.091710 P\n0.000000 0.909387 0.591836 P\n0.500000 0.209768 0.545894 O\n0.299703 0.223407 0.339508 O\n0.700297 0.223407 0.339508 O\n0.000000 0.230661 0.595972 O\n0.000000 0.269297 0.095766 O\n0.299401 0.274379 0.837441 O\n0.700599 0.274379 0.837441 O\n0.500000 0.289809 0.043529 O\n0.000000 0.711402 0.954817 O\n0.799316 0.723217 0.160755 O\n0.200684 0.723217 0.160755 O\n0.500000 0.730219 0.902539 O\n0.500000 0.768792 0.403686 O\n0.798961 0.776306 0.660694 O\n0.201039 0.776306 0.660694 O\n0.000000 0.788058 0.455076 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.317046240865241,
"density_atomic": 0.08972017678447944,
"volume": 312.08141806563714,
"volume_molar": 6.71213652918455,
"formula_full": "Li4 Mn3 V1 P4 O16",
"formula_reduced": "Li4Mn3V(PO4)4",
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"energy": -218.74488096,
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"updated_at": "2021-11-28T01:34:53.996000Z",
"spacegroup": 6
},
{
"id": "mp-1245254",
"created_at": "2022-09-04T14:44:57.579938Z",
"structure_string": "Al40 O60\n1.0\n10.237888 0.099036 0.103581\n0.078934 10.163025 -0.138904\n0.096258 -0.132024 10.715699\nAl O\n40 60\ndirect\n0.775763 0.530205 0.588520 Al\n0.855785 0.690356 0.348050 Al\n0.516366 0.899774 0.780809 Al\n0.793504 0.713084 0.012812 Al\n0.818633 0.493077 0.182589 Al\n0.284517 0.806381 0.533245 Al\n0.203932 0.497473 0.601782 Al\n0.957307 0.250314 0.515600 Al\n0.322717 0.434258 0.367124 Al\n0.814628 0.252524 0.959668 Al\n0.612347 0.753618 0.540473 Al\n0.312729 0.709815 0.788344 Al\n0.560943 0.217412 0.405016 Al\n0.852421 0.942363 0.479218 Al\n0.697900 0.003017 0.996374 Al\n0.022779 0.635980 0.803829 Al\n0.323522 0.207936 0.170669 Al\n0.062929 0.026421 0.673435 Al\n0.632029 0.611859 0.802994 Al\n0.529748 0.031887 0.562842 Al\n0.652663 0.209729 0.721846 Al\n0.098925 0.380904 0.036925 Al\n0.911209 0.393806 0.761962 Al\n0.119305 0.842151 0.295459 Al\n0.284840 0.613637 0.130612 Al\n0.453128 0.454517 0.676384 Al\n0.013628 0.061193 0.076663 Al\n0.595158 0.345853 0.187763 Al\n0.823220 0.851288 0.757432 Al\n0.237095 0.091788 0.490511 Al\n0.824559 0.126152 0.296496 Al\n0.517244 0.645624 0.242766 Al\n0.618931 0.926453 0.318560 Al\n0.493965 0.251204 0.927885 Al\n0.256818 0.024674 0.924603 Al\n0.463358 0.899530 0.076434 Al\n0.097758 0.179334 0.264187 Al\n0.279037 0.206832 0.731626 Al\n0.088996 0.766290 0.007400 Al\n0.051792 0.445607 0.315685 Al\n0.072258 0.991710 0.226361 O\n0.152137 0.199478 0.076707 O\n0.645310 0.166571 0.942319 O\n0.970614 0.812578 0.395477 O\n0.363868 0.127002 0.595425 O\n0.807558 0.251468 0.782748 O\n0.023402 0.290327 0.376710 O\n0.098985 0.179406 0.584951 O\n0.745870 0.363004 0.082325 O\n0.157224 0.501682 0.438396 O\n0.460752 0.290317 0.087941 O\n0.896787 0.978191 0.656725 O\n0.876833 0.113978 0.456337 O\n0.632386 0.512385 0.234321 O\n0.171676 0.692956 0.876087 O\n0.680549 0.918617 0.517941 O\n0.686534 0.231872 0.290135 O\n0.971630 0.349488 0.920028 O\n0.793573 0.532627 0.759467 O\n0.175900 0.944820 0.566934 O\n0.512392 0.048320 0.394016 O\n0.861303 0.085675 0.997695 O\n0.426638 0.732777 0.116446 O\n0.798078 0.865183 0.926110 O\n0.600702 0.551622 0.614697 O\n0.344288 0.030028 0.081268 O\n0.947438 0.745389 0.711805 O\n0.056351 0.490101 0.713355 O\n0.146135 0.728733 0.158221 O\n0.155312 0.091802 0.796247 O\n0.607799 0.953723 0.152749 O\n0.376310 0.461849 0.525069 O\n0.457308 0.316187 0.319945 O\n0.887885 0.519060 0.345489 O\n0.614349 0.212118 0.558436 O\n0.938075 0.180941 0.190472 O\n0.105013 0.937549 0.982340 O\n0.262543 0.811359 0.374874 O\n0.367929 0.563025 0.266306 O\n0.251567 0.126732 0.332466 O\n0.571455 0.761075 0.357363 O\n0.361390 0.163513 0.871421 O\n0.231048 0.490144 0.028492 O\n0.540117 0.338644 0.784663 O\n0.453320 0.849768 0.589900 O\n0.449203 0.601271 0.792485 O\n0.248193 0.674294 0.635712 O\n0.815802 0.683574 0.178818 O\n0.660143 0.628865 0.962503 O\n0.771165 0.677204 0.498206 O\n0.344570 0.879668 0.826283 O\n0.583719 0.045758 0.722499 O\n0.869799 0.380775 0.584576 O\n0.654499 0.781068 0.727308 O\n0.285847 0.379484 0.714409 O\n0.995383 0.452176 0.155457 O\n0.554195 0.918386 0.937405 O\n0.954839 0.664914 0.962558 O\n0.218737 0.348794 0.248435 O\n0.787763 0.956618 0.309393 O\n",
"nsites": 100,
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"elements": [
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],
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"density": 3.0381322774968402,
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"volume": 1114.5708521324113,
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"formula_full": "Al40 O60",
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"spacegroup": 1
},
{
"id": "mp-1048819",
"created_at": "2022-09-04T14:46:16.175079Z",
"structure_string": "Ti12 Al4 O24\n1.0\n2.975325 -5.153414 0.000000\n2.975325 5.153414 0.000000\n0.000000 0.000000 14.537856\nTi Al O\n12 4 24\ndirect\n0.158886 0.841114 0.663045 Ti\n0.841114 0.158886 0.336955 Ti\n0.500000 0.500000 0.000000 Ti\n0.158886 0.317771 0.663045 Ti\n0.841114 0.682229 0.336955 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.179921 Ti\n0.333333 0.666667 0.820079 Ti\n0.682229 0.841114 0.663045 Ti\n0.317771 0.158886 0.336955 Ti\n0.000000 0.500000 0.000000 Ti\n0.333333 0.666667 0.459337 Al\n0.000000 0.000000 0.124621 Al\n0.666667 0.333333 0.540663 Al\n0.000000 0.000000 0.875379 Al\n0.333333 0.666667 0.582116 O\n0.000000 0.000000 0.246951 O\n0.666667 0.333333 0.935150 O\n0.340074 0.170037 0.580087 O\n0.961075 0.480538 0.260007 O\n0.666076 0.833038 0.915275 O\n0.829963 0.170037 0.580087 O\n0.519462 0.480538 0.260007 O\n0.166962 0.833038 0.915275 O\n0.829963 0.659926 0.580087 O\n0.519462 0.038925 0.260007 O\n0.166962 0.333924 0.915275 O\n0.659926 0.829963 0.419913 O\n0.333924 0.166962 0.084725 O\n0.038925 0.519462 0.739993 O\n0.666667 0.333333 0.417884 O\n0.333333 0.666667 0.064850 O\n0.000000 0.000000 0.753049 O\n0.170037 0.829963 0.419913 O\n0.833038 0.166962 0.084725 O\n0.480538 0.519462 0.739993 O\n0.170037 0.340074 0.419913 O\n0.833038 0.666076 0.084725 O\n0.480538 0.961075 0.739993 O\n",
"nsites": 40,
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"elements": [
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{
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{
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{
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{
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.040026 0.000000 0.000000\n0.000000 7.602064 0.000000\n0.000000 0.000000 7.767381\nLi Cr P O\n4 4 4 20\ndirect\n0.750000 0.640067 0.164135 Li\n0.250000 0.859933 0.664135 Li\n0.750000 0.140067 0.335865 Li\n0.250000 0.359933 0.835865 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.639910 0.165790 P\n0.750000 0.860090 0.665790 P\n0.250000 0.139910 0.334210 P\n0.750000 0.360090 0.834210 P\n0.750000 0.499147 0.969418 O\n0.250000 0.612994 0.589124 O\n0.039247 0.633373 0.283004 O\n0.460753 0.633373 0.283004 O\n0.750000 0.668761 0.579905 O\n0.250000 0.831239 0.079905 O\n0.539247 0.866627 0.783004 O\n0.960753 0.866627 0.783004 O\n0.750000 0.887006 0.089124 O\n0.250000 0.000853 0.469418 O\n0.750000 0.999147 0.530582 O\n0.250000 0.112994 0.910876 O\n0.039247 0.133373 0.216996 O\n0.460753 0.133373 0.216996 O\n0.750000 0.168761 0.920095 O\n0.250000 0.331239 0.420095 O\n0.539247 0.366627 0.716996 O\n0.960753 0.366627 0.716996 O\n0.750000 0.387006 0.410876 O\n0.250000 0.500853 0.030582 O\n",
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{
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"structure_string": "Mn9 Zn2 O13\n1.0\n3.049858 0.000000 0.000000\n-1.398538 5.130350 0.000000\n-0.111455 -2.508101 17.095191\nMn Zn O\n9 2 13\ndirect\n0.500000 0.000000 0.500000 Mn\n0.646078 0.292181 0.040904 Mn\n0.353922 0.707819 0.959096 Mn\n0.751456 0.499382 0.416421 Mn\n0.248544 0.500618 0.583579 Mn\n0.941011 0.871958 0.128372 Mn\n0.058989 0.128042 0.871628 Mn\n0.995070 0.983432 0.328121 Mn\n0.004930 0.016568 0.671879 Mn\n0.227850 0.436383 0.228180 Zn\n0.772150 0.563617 0.771820 Zn\n0.000000 0.000000 0.000000 O\n0.852215 0.701292 0.229181 O\n0.147785 0.298708 0.770819 O\n0.299747 0.593039 0.065624 O\n0.700253 0.406961 0.934376 O\n0.586810 0.174374 0.143045 O\n0.413190 0.825626 0.856955 O\n0.623308 0.254118 0.310660 O\n0.376692 0.745882 0.689340 O\n0.393887 0.787746 0.393543 O\n0.606113 0.212254 0.606457 O\n0.135269 0.257997 0.465922 O\n0.864731 0.742003 0.534078 O\n",
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]
}