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{
"id": "mp-754302",
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"structure_string": "Dy4 Zr4 O14\n1.0\n0.000000 5.293411 5.293411\n5.293411 0.000000 5.293411\n5.293411 5.293411 0.000000\nDy Zr O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n0.216108 0.783892 0.783892 O\n0.216108 0.216108 0.783892 O\n0.783892 0.216108 0.783892 O\n0.783892 0.783892 0.216108 O\n0.216108 0.783892 0.216108 O\n0.466108 0.033892 0.033892 O\n0.783892 0.216108 0.216108 O\n0.033892 0.466108 0.033892 O\n0.466108 0.033892 0.466108 O\n0.466108 0.466108 0.033892 O\n0.033892 0.033892 0.466108 O\n0.033892 0.466108 0.466108 O\n",
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{
"id": "mp-849704",
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"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.237586 0.000000 0.000000\n-0.162376 -9.137951 0.000000\n2.610372 4.482300 10.087767\nLi Fe B O\n2 8 8 24\ndirect\n0.286521 0.273803 0.903942 Li\n0.764842 0.750945 0.158395 Li\n0.016702 0.349718 0.370896 Fe\n0.267226 0.931618 0.881282 Fe\n0.480038 0.151968 0.623752 Fe\n0.251057 0.557696 0.137146 Fe\n0.770125 0.445560 0.879500 Fe\n0.510753 0.850797 0.379149 Fe\n0.975866 0.647418 0.628159 Fe\n0.747658 0.069017 0.125946 Fe\n0.023082 0.685123 0.379685 B\n0.266991 0.600376 0.873411 B\n0.471960 0.816168 0.631752 B\n0.233685 0.888035 0.125456 B\n0.529669 0.189650 0.377934 B\n0.768558 0.109416 0.876270 B\n0.975720 0.316356 0.630032 B\n0.730991 0.397250 0.121901 B\n0.029302 0.096689 0.876157 O\n0.119886 0.706522 0.830570 O\n0.143064 0.496781 0.910691 O\n0.141854 0.204897 0.644239 O\n0.033840 0.420509 0.576512 O\n0.241491 0.830971 0.677539 O\n0.261112 0.676096 0.344339 O\n0.529504 0.597666 0.881738 O\n0.625641 0.223701 0.837731 O\n0.469739 0.079793 0.429751 O\n0.364813 0.303238 0.373192 O\n0.631003 0.018022 0.916229 O\n0.352232 0.971318 0.069974 O\n0.633297 0.700472 0.634757 O\n0.531671 0.926052 0.581202 O\n0.398024 0.792521 0.178348 O\n0.465264 0.377987 0.097167 O\n0.743463 0.331543 0.674704 O\n0.760682 0.175168 0.335803 O\n0.961561 0.581284 0.433151 O\n0.849156 0.788730 0.355663 O\n0.847042 0.504550 0.082468 O\n0.892210 0.308538 0.178426 O\n0.977779 0.893551 0.128966 O\n",
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"formula_full": "Li2 Fe8 B8 O24",
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"spacegroup": 1
},
{
"id": "mp-1235966",
"created_at": "2022-09-04T14:40:10.678856Z",
"structure_string": "Li1 Pr2 Ta2 Cl2 O7\n1.0\n3.930359 0.000263 -1.008910\n-0.718140 6.416837 -2.797710\n-0.023008 -0.034509 8.070309\nLi Pr Ta Cl O\n1 2 2 2 7\ndirect\n0.477523 0.470416 0.955728 Li\n0.296774 0.819717 0.594195 Pr\n0.678108 0.128550 0.356943 Pr\n0.952884 0.166616 0.906314 Ta\n0.022965 0.781743 0.046552 Ta\n0.667431 0.538054 0.335301 Cl\n0.308223 0.412829 0.616612 Cl\n0.446490 0.160394 0.893563 O\n0.528700 0.788011 0.058036 O\n0.906468 0.825605 0.813865 O\n0.986070 0.473350 0.972611 O\n0.811490 0.042896 0.623700 O\n0.069532 0.123876 0.139445 O\n0.164008 0.906833 0.328801 O\n",
"nsites": 14,
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"elements": [
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"Ta",
"Cl",
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],
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"volume_molar": 8.731464618466937,
"formula_full": "Li1 Pr2 Ta2 Cl2 O7",
"formula_reduced": "LiPr2Ta2Cl2O7",
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},
{
"id": "mp-504563",
"created_at": "2022-09-04T14:40:10.681224Z",
"structure_string": "Ba4 Fe8 Se12\n1.0\n5.424690 0.000000 0.000000\n0.000000 9.198872 0.000000\n0.000000 0.000000 12.160433\nBa Fe Se\n4 8 12\ndirect\n0.250000 0.520540 0.185465 Ba\n0.750000 0.479460 0.814535 Ba\n0.750000 0.020540 0.314535 Ba\n0.250000 0.979460 0.685465 Ba\n0.999917 0.360993 0.494543 Fe\n0.499917 0.639007 0.505457 Fe\n0.000083 0.860993 0.005457 Fe\n0.500083 0.139007 0.994543 Fe\n0.000083 0.639007 0.505457 Fe\n0.500083 0.360993 0.494543 Fe\n0.999917 0.139007 0.994543 Fe\n0.499917 0.860993 0.005457 Fe\n0.250000 0.231221 0.361376 Se\n0.750000 0.768779 0.638624 Se\n0.750000 0.731221 0.138624 Se\n0.250000 0.268779 0.861376 Se\n0.250000 0.490567 0.632457 Se\n0.750000 0.509433 0.367543 Se\n0.750000 0.990567 0.867543 Se\n0.250000 0.009433 0.132457 Se\n0.250000 0.810524 0.402438 Se\n0.750000 0.189476 0.597562 Se\n0.750000 0.310524 0.097562 Se\n0.250000 0.689476 0.902438 Se\n",
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"elements": [
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],
"chemical_system": "Ba-Fe-Se",
"density": 5.318568614546303,
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"volume": 606.8181191736439,
"volume_molar": 15.226433872425579,
"formula_full": "Ba4 Fe8 Se12",
"formula_reduced": "BaFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -142.38650513,
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},
{
"id": "mp-1214298",
"created_at": "2022-09-04T14:40:10.689511Z",
"structure_string": "Ba4 V4 Cd4 F28\n1.0\n2.763500 7.080179 0.000000\n-2.763500 7.080179 0.000000\n0.000000 0.494405 15.370276\nBa V Cd F\n4 4 4 28\ndirect\n0.647889 0.731443 0.875691 Ba\n0.352111 0.268557 0.124309 Ba\n0.268557 0.352111 0.624309 Ba\n0.731443 0.647889 0.375691 Ba\n0.384969 0.370675 0.875176 V\n0.615031 0.629325 0.124824 V\n0.629325 0.615031 0.624824 V\n0.370675 0.384969 0.375176 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.954525 0.045475 0.750000 Cd\n0.045475 0.954525 0.250000 Cd\n0.423523 0.747330 0.516578 F\n0.576477 0.252670 0.483422 F\n0.252670 0.576477 0.983422 F\n0.747330 0.423523 0.016578 F\n0.685644 0.816864 0.590677 F\n0.314356 0.183136 0.409323 F\n0.183136 0.314356 0.909323 F\n0.816864 0.685644 0.090677 F\n0.546200 0.121631 0.776934 F\n0.453800 0.878369 0.223066 F\n0.878369 0.453800 0.723066 F\n0.121631 0.546200 0.276934 F\n0.603054 0.383163 0.657262 F\n0.396946 0.616837 0.342738 F\n0.616837 0.396946 0.842738 F\n0.383163 0.603054 0.157262 F\n0.345549 0.898724 0.702480 F\n0.654451 0.101276 0.297520 F\n0.101276 0.654451 0.797520 F\n0.898724 0.345549 0.202480 F\n0.663748 0.064807 0.952063 F\n0.336252 0.935193 0.047937 F\n0.935193 0.336252 0.547937 F\n0.064807 0.663748 0.452063 F\n0.842456 0.034097 0.128832 F\n0.157544 0.965903 0.871168 F\n0.965903 0.157544 0.371168 F\n0.034097 0.842456 0.628832 F\n",
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"spacegroup": 15
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{
"id": "mp-1073638",
"created_at": "2022-09-04T14:40:10.695254Z",
"structure_string": "Mg4 Si8\n1.0\n1.875963 5.150437 0.000000\n-1.875963 5.150437 0.000000\n0.000000 2.799616 11.834124\nMg Si\n4 8\ndirect\n0.111790 0.111790 0.130894 Mg\n0.438483 0.438483 0.843272 Mg\n0.587594 0.587594 0.603395 Mg\n0.190304 0.190304 0.379574 Mg\n0.729264 0.729264 0.896671 Si\n0.366441 0.366441 0.164198 Si\n0.915343 0.915343 0.319662 Si\n0.294552 0.294552 0.594002 Si\n0.869491 0.869491 0.035255 Si\n0.089679 0.089679 0.913277 Si\n0.858922 0.858922 0.695483 Si\n0.468908 0.468908 0.424097 Si\n",
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"volume": 228.68330437358108,
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"formula_full": "Mg4 Si8",
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"spacegroup": 8
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{
"id": "mp-764655",
"created_at": "2022-09-04T14:40:10.746857Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.824297 7.119517 0.000000\n-6.824297 7.119517 0.000000\n0.000000 0.725995 9.865333\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.979048 0.549157 0.755184 Li\n0.144046 0.235947 0.811396 Li\n0.728561 0.571728 0.887293 Li\n0.645428 0.059680 0.981436 Li\n0.940320 0.354572 0.018564 Li\n0.428272 0.271439 0.112707 Li\n0.764053 0.855954 0.188604 Li\n0.450843 0.020952 0.244816 Li\n0.558479 0.732779 0.391484 Li\n0.357834 0.962424 0.517823 Li\n0.037576 0.642166 0.482177 Li\n0.267221 0.441521 0.608516 Li\n0.743569 0.468382 0.277500 Mn\n0.531618 0.256431 0.722500 Mn\n0.471086 0.754078 0.783229 V\n0.250081 0.749919 0.000000 V\n0.036126 0.963874 0.000000 V\n0.245922 0.528914 0.216771 V\n0.967997 0.032003 0.500000 V\n0.748551 0.251449 0.500000 V\n0.859399 0.168663 0.800928 P\n0.332066 0.453933 0.898719 P\n0.353105 0.050205 0.922498 P\n0.949795 0.646895 0.077502 P\n0.546067 0.667934 0.101281 P\n0.831337 0.140601 0.199072 P\n0.176572 0.846948 0.300185 P\n0.449483 0.321944 0.392870 P\n0.046748 0.347840 0.422176 P\n0.652160 0.953252 0.577824 P\n0.678056 0.550517 0.607130 P\n0.153052 0.823428 0.699815 P\n0.397560 0.114840 0.782867 O\n0.226109 0.406311 0.806155 O\n0.123361 0.829362 0.859434 O\n0.331701 0.614557 0.872466 O\n0.706943 0.190352 0.840731 O\n0.475355 0.391336 0.867382 O\n0.949509 0.281384 0.842068 O\n0.906783 0.029885 0.865252 O\n0.378623 0.889591 0.920262 O\n0.198206 0.085546 0.943098 O\n0.582946 0.703019 0.947668 O\n0.906434 0.560249 0.963454 O\n0.110409 0.621377 0.079738 O\n0.439751 0.093566 0.036546 O\n0.296981 0.417054 0.052332 O\n0.914454 0.801794 0.056902 O\n0.385443 0.668299 0.127534 O\n0.170638 0.876639 0.140566 O\n0.608664 0.524645 0.132618 O\n0.970115 0.093217 0.134748 O\n0.718616 0.050491 0.157932 O\n0.593689 0.773891 0.193845 O\n0.809648 0.293057 0.159269 O\n0.885160 0.602440 0.217133 O\n0.110829 0.387363 0.282193 O\n0.174225 0.689185 0.331870 O\n0.303102 0.910370 0.345128 O\n0.414033 0.205795 0.307608 O\n0.042471 0.905785 0.367609 O\n0.386302 0.460072 0.335611 O\n0.836675 0.121683 0.360532 O\n0.610408 0.332551 0.373087 O\n0.691006 0.592489 0.454606 O\n0.072232 0.188464 0.452682 O\n0.566080 0.903366 0.467282 O\n0.888237 0.376778 0.421609 O\n0.096634 0.433920 0.532718 O\n0.811536 0.927768 0.547318 O\n0.407511 0.308994 0.545394 O\n0.623222 0.111763 0.578391 O\n0.094215 0.957529 0.632391 O\n0.089630 0.696898 0.654872 O\n0.539928 0.613698 0.664389 O\n0.310815 0.825775 0.668130 O\n0.667449 0.389592 0.626913 O\n0.794205 0.585967 0.692392 O\n0.878317 0.163325 0.639468 O\n0.612637 0.889171 0.717807 O\n",
"nsites": 80,
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"elements": [
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"V",
"P",
"O"
],
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"density": 2.8381693511055572,
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"volume": 958.6281895699558,
"volume_molar": 7.216242367617797,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"energy": -603.52130775,
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},
{
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