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{
"id": "mp-25269",
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"structure_string": "Ni4 P6 O20\n1.0\n8.339261 0.000000 0.000000\n0.000000 4.662256 0.000000\n0.000000 1.259006 8.825993\nNi P O\n4 6 20\ndirect\n0.931736 0.047876 0.666638 Ni\n0.568264 0.047876 0.666638 Ni\n0.431736 0.952124 0.333362 Ni\n0.068264 0.952124 0.333362 Ni\n0.750000 0.607623 0.461302 P\n0.750000 0.470172 0.848969 P\n0.250000 0.529828 0.151031 P\n0.250000 0.392377 0.538698 P\n0.250000 0.668742 0.816159 P\n0.750000 0.331258 0.183841 P\n0.750000 0.528466 0.022379 O\n0.904668 0.166952 0.205428 O\n0.595332 0.166952 0.205428 O\n0.250000 0.217617 0.239606 O\n0.095332 0.833048 0.794572 O\n0.404668 0.833048 0.794572 O\n0.750000 0.782383 0.760394 O\n0.594719 0.772860 0.489649 O\n0.905281 0.772860 0.489649 O\n0.250000 0.703854 0.452823 O\n0.096872 0.696431 0.177344 O\n0.403128 0.696431 0.177344 O\n0.094719 0.227140 0.510351 O\n0.750000 0.591659 0.284418 O\n0.250000 0.408341 0.715582 O\n0.250000 0.471534 0.977621 O\n0.903128 0.303569 0.822656 O\n0.596872 0.303569 0.822656 O\n0.750000 0.296146 0.547177 O\n0.405281 0.227140 0.510351 O\n",
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},
{
"id": "mp-1211501",
"created_at": "2022-09-04T14:48:13.769425Z",
"structure_string": "K1 H8 W1 N2 F6\n1.0\n-4.666160 -4.666160 0.000000\n-4.666160 0.000000 -4.666160\n0.000000 -4.666160 -4.666160\nK H W N F\n1 8 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.813879 0.813879 0.813879 H\n0.186121 0.186121 0.186121 H\n0.558364 0.813879 0.813879 H\n0.813879 0.558364 0.813879 H\n0.441636 0.186121 0.186121 H\n0.186121 0.441636 0.186121 H\n0.813879 0.813879 0.558364 H\n0.186121 0.186121 0.441636 H\n0.000000 0.000000 0.000000 W\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.774613 0.774613 0.225387 F\n0.225387 0.225387 0.774613 F\n0.774613 0.225387 0.774613 F\n0.225387 0.774613 0.225387 F\n0.225387 0.774613 0.774613 F\n0.774613 0.225387 0.225387 F\n",
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"elements": [
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"density": 3.048285359005949,
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"formula_full": "K1 H8 W1 N2 F6",
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"formula_anonymous": "ABC2D6E8",
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{
"id": "mp-1200047",
"created_at": "2022-09-04T14:48:17.014347Z",
"structure_string": "K8 Mo4 O16 F16\n1.0\n6.415190 0.000000 0.000000\n0.000000 6.360162 0.000000\n0.000000 1.761534 18.484207\nK Mo O F\n8 4 16 16\ndirect\n0.648528 0.689510 0.899655 K\n0.148528 0.310490 0.600345 K\n0.351472 0.310490 0.100345 K\n0.851472 0.689510 0.399655 K\n0.650977 0.251942 0.753607 K\n0.150977 0.748058 0.746393 K\n0.349023 0.748058 0.246393 K\n0.849023 0.251942 0.253607 K\n0.667167 0.783779 0.630364 Mo\n0.167167 0.216221 0.869636 Mo\n0.332833 0.216221 0.369636 Mo\n0.832833 0.783779 0.130364 Mo\n0.401110 0.951798 0.625990 O\n0.901110 0.048202 0.874010 O\n0.598890 0.048202 0.374010 O\n0.098890 0.951798 0.125990 O\n0.574776 0.086835 0.617809 O\n0.074776 0.913165 0.882191 O\n0.425224 0.913165 0.382191 O\n0.925224 0.086835 0.117809 O\n0.680949 0.739283 0.541156 O\n0.180949 0.260717 0.958844 O\n0.319051 0.260717 0.458844 O\n0.819051 0.739283 0.041156 O\n0.659547 0.305190 0.988206 O\n0.159547 0.694810 0.511794 O\n0.340453 0.694810 0.011794 O\n0.840453 0.305190 0.488206 O\n0.667539 0.816179 0.741319 F\n0.167539 0.183821 0.758681 F\n0.332461 0.183821 0.258681 F\n0.832461 0.816179 0.241319 F\n0.857176 0.542968 0.662700 F\n0.357176 0.457032 0.837300 F\n0.142824 0.457032 0.337300 F\n0.642824 0.542968 0.162700 F\n0.456435 0.558366 0.660096 F\n0.956435 0.441634 0.839904 F\n0.543565 0.441634 0.339904 F\n0.043565 0.558366 0.160096 F\n0.937822 0.933832 0.634008 F\n0.437822 0.066168 0.865992 F\n0.062178 0.066168 0.365992 F\n0.562178 0.933832 0.134008 F\n",
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"elements": [
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"density": 2.7665400046957327,
"density_atomic": 0.05834103800638343,
"volume": 754.1861013029234,
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"formula_full": "K8 Mo4 O16 F16",
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"spacegroup": 14
},
{
"id": "mp-1054584",
"created_at": "2022-09-04T14:48:17.017229Z",
"structure_string": "La6 Mn2 W2 S6 O12\n1.0\n9.546828 -0.002118 0.065920\n-4.775235 8.265088 -0.042198\n0.038826 -0.006291 5.635521\nLa Mn W S O\n6 2 2 6 12\ndirect\n0.679166 0.592055 0.250128 La\n0.320832 0.407942 0.749862 La\n0.592140 0.912945 0.749608 La\n0.087136 0.679215 0.750457 La\n0.912864 0.320782 0.249547 La\n0.407859 0.087058 0.250385 La\n0.999998 0.000005 0.000000 Mn\n0.000002 0.000001 0.500002 Mn\n0.333135 0.666624 0.250099 W\n0.666861 0.333373 0.749911 W\n0.769030 0.954984 0.237310 S\n0.230969 0.045013 0.762692 S\n0.045015 0.814381 0.259585 S\n0.185340 0.230241 0.252954 S\n0.814664 0.769762 0.747047 S\n0.954984 0.185614 0.740417 S\n0.471941 0.631730 0.024716 O\n0.528670 0.366903 0.525904 O\n0.367149 0.838500 0.025897 O\n0.161106 0.528214 0.025467 O\n0.839584 0.471730 0.525218 O\n0.632259 0.160202 0.524746 O\n0.528060 0.368272 0.975284 O\n0.471336 0.633099 0.474098 O\n0.632846 0.161499 0.974103 O\n0.838897 0.471788 0.974535 O\n0.160417 0.528272 0.474785 O\n0.367741 0.839796 0.475254 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.06297878101593755,
"volume": 444.5941878886836,
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"formula_full": "La6 Mn2 W2 S6 O12",
"formula_reduced": "La3MnW(SO2)3",
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"spacegroup": 2
},
{
"id": "mp-754307",
"created_at": "2022-09-04T14:48:20.734583Z",
"structure_string": "Ba2 Nd2 O6\n1.0\n5.490383 -3.236845 0.000000\n5.490383 3.236845 0.000000\n3.582106 0.000000 5.271621\nBa Nd O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.834298 0.250000 0.665702 O\n0.665702 0.834298 0.250000 O\n0.750000 0.334298 0.165702 O\n0.250000 0.665702 0.834298 O\n0.334298 0.165702 0.750000 O\n0.165702 0.750000 0.334298 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.841499662797266,
"density_atomic": 0.05337050111633463,
"volume": 187.3694230114581,
"volume_molar": 11.283650394949838,
"formula_full": "Ba2 Nd2 O6",
"formula_reduced": "BaNdO3",
"formula_anonymous": "ABC3",
"energy": -73.00780508,
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"updated_at": "2021-11-28T01:38:59.278000Z",
"spacegroup": 167
},
{
"id": "mp-1078838",
"created_at": "2022-09-04T14:48:13.377045Z",
"structure_string": "Ti2 Fe2 H4\n1.0\n3.489029 -3.909412 0.000000\n3.489029 3.909412 0.000000\n0.000000 0.000000 2.644202\nTi Fe H\n2 2 4\ndirect\n0.281859 0.281859 0.000000 Ti\n0.718141 0.718141 0.000000 Ti\n0.766146 0.233854 0.000000 Fe\n0.233854 0.766146 0.000000 Fe\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
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"volume": 72.13410471587677,
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"formula_full": "Ti2 Fe2 H4",
"formula_reduced": "TiFeH2",
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{
"id": "mp-1232977",
"created_at": "2022-09-04T14:48:20.739764Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.044581 0.284135 -0.003231\n-0.295293 4.864766 -6.303100\n0.280995 -4.957238 -3.222145\nLi Mn O F\n1 6 4 8\ndirect\n0.483698 0.488585 0.479928 Li\n0.484648 0.010129 0.505321 Mn\n0.627702 0.685055 0.156967 Mn\n0.463852 0.332207 0.878519 Mn\n0.976455 0.683607 0.665604 Mn\n0.988295 0.331399 0.358276 Mn\n0.007036 0.992959 0.003336 Mn\n0.846751 0.762169 0.944013 O\n0.659718 0.754355 0.481440 O\n0.670618 0.441239 0.177947 O\n0.307175 0.261603 0.536274 O\n0.810259 0.426245 0.651129 F\n0.829022 0.096636 0.316287 F\n0.672794 0.101324 0.823984 F\n0.321745 0.584852 0.829612 F\n0.369663 0.900653 0.164153 F\n0.135189 0.577937 0.382933 F\n0.160518 0.240973 0.057832 F\n0.170970 0.919738 0.680196 F\n",
"nsites": 19,
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"elements": [
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"volume": 235.92262061163834,
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"formula_full": "Li1 Mn6 O4 F8",
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"formula_anonymous": "AB4C6D8",
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"spacegroup": 1
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{
"id": "mp-1018695",
"created_at": "2022-09-04T14:48:13.383311Z",
"structure_string": "Eu2 Bi2 Au2\n1.0\n2.457584 -4.256661 0.000000\n2.457584 4.256661 0.000000\n0.000000 0.000000 8.072994\nEu Bi Au\n2 2 2\ndirect\n0.000000 0.000000 0.739434 Eu\n0.000000 0.000000 0.239434 Eu\n0.666667 0.333333 0.963697 Bi\n0.333333 0.666667 0.463697 Bi\n0.666667 0.333333 0.555869 Au\n0.333333 0.666667 0.055869 Au\n",
"nsites": 6,
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"elements": [
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],
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"volume": 168.90482682634592,
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"formula_full": "Eu2 Bi2 Au2",
"formula_reduced": "EuBiAu",
"formula_anonymous": "ABC",
"energy": -39.18819532,
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"updated_at": "2021-11-28T01:38:40.692000Z",
"spacegroup": 186
},
{
"id": "mp-769505",
"created_at": "2022-09-04T14:48:17.010709Z",
"structure_string": "Li7 Mn10 Cr6 O32\n1.0\n5.877351 0.000000 0.000000\n2.924037 5.132880 0.000000\n2.904971 1.571369 19.234969\nLi Mn Cr O\n7 10 6 32\ndirect\n0.903355 0.413238 0.781207 Li\n0.589808 0.089553 0.719697 Li\n0.347007 0.836170 0.470350 Li\n0.659905 0.160173 0.530806 Li\n0.400164 0.914218 0.281505 Li\n0.098796 0.585502 0.217418 Li\n0.152311 0.665303 0.029749 Li\n0.124729 0.624912 0.625321 Mn\n0.375199 0.876828 0.875548 Mn\n0.500794 0.000452 0.998615 Mn\n0.247463 0.751875 0.750018 Mn\n0.872418 0.876747 0.875798 Mn\n0.003082 0.497520 0.500736 Mn\n0.376892 0.373357 0.375250 Mn\n0.123008 0.126583 0.123957 Mn\n0.874882 0.372951 0.375447 Mn\n0.626636 0.126498 0.123892 Mn\n0.374917 0.374439 0.875530 Cr\n0.624926 0.624849 0.625316 Cr\n0.124839 0.124916 0.625376 Cr\n0.874995 0.874155 0.375823 Cr\n0.749400 0.250173 0.249875 Cr\n0.626524 0.623563 0.123488 Cr\n0.232149 0.159099 0.934458 O\n0.674489 0.159899 0.934517 O\n0.187457 0.699747 0.927073 O\n0.072769 0.588156 0.815533 O\n0.521949 0.587920 0.814775 O\n0.077408 0.027770 0.816470 O\n0.668058 0.728888 0.933511 O\n0.412912 0.473699 0.685558 O\n0.177744 0.661311 0.435407 O\n0.416875 0.918404 0.687562 O\n0.562600 0.051619 0.822496 O\n0.304128 0.803703 0.572717 O\n0.945417 0.446213 0.678078 O\n0.836680 0.776228 0.565016 O\n0.026492 0.084787 0.317601 O\n0.278250 0.335075 0.565478 O\n0.971509 0.914859 0.685231 O\n0.728442 0.660807 0.436371 O\n0.173307 0.222252 0.435076 O\n0.062906 0.550882 0.322900 O\n0.569713 0.084330 0.317742 O\n0.686930 0.197410 0.428383 O\n0.437391 0.948892 0.176375 O\n0.833189 0.331388 0.563098 O\n0.330212 0.275825 0.064692 O\n0.575254 0.530707 0.317604 O\n0.472784 0.414372 0.182072 O\n0.923750 0.970092 0.181579 O\n0.814619 0.297773 0.073205 O\n0.930063 0.414487 0.182303 O\n0.325178 0.837813 0.063797 O\n0.773577 0.837870 0.063852 O\n",
"nsites": 55,
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"elements": [
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"Cr",
"O"
],
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"density": 4.069035809377755,
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"volume": 580.2754937060673,
"volume_molar": 6.353637641229876,
"formula_full": "Li7 Mn10 Cr6 O32",
"formula_reduced": "Li7Mn10Cr6O32",
"formula_anonymous": "A6B7C10D32",
"energy": -439.91137278,
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},
{
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