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{
"id": "mp-23764",
"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
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{
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"structure_string": "Zn8 B8 Pb4 O24\n1.0\n5.033788 0.000000 0.000000\n0.000000 10.741170 0.000000\n0.000000 0.000000 11.523021\nZn B Pb O\n8 8 4 24\ndirect\n0.181173 0.849585 0.500729 Zn\n0.681173 0.150415 0.000729 Zn\n0.318827 0.349585 0.500729 Zn\n0.818827 0.150415 0.499271 Zn\n0.318827 0.849585 0.999271 Zn\n0.818827 0.650415 0.000729 Zn\n0.681173 0.650415 0.499271 Zn\n0.181173 0.349585 0.999271 Zn\n0.693729 0.415944 0.101710 B\n0.306271 0.084056 0.601710 B\n0.306271 0.584056 0.898290 B\n0.806271 0.915944 0.101710 B\n0.193729 0.084056 0.898290 B\n0.693729 0.915944 0.398290 B\n0.806271 0.415944 0.398290 B\n0.193729 0.584056 0.601710 B\n0.250000 0.559410 0.250000 Pb\n0.750000 0.440590 0.750000 Pb\n0.250000 0.059410 0.250000 Pb\n0.750000 0.940590 0.750000 Pb\n0.660384 0.522526 0.376525 O\n0.339616 0.477474 0.623475 O\n0.318148 0.186865 0.946811 O\n0.318148 0.686865 0.553189 O\n0.339616 0.977474 0.876525 O\n0.681852 0.813135 0.053189 O\n0.839616 0.022526 0.376525 O\n0.681852 0.313135 0.446811 O\n0.577971 0.589439 0.875356 O\n0.922029 0.089439 0.875356 O\n0.660384 0.022526 0.123475 O\n0.160384 0.477474 0.876525 O\n0.181852 0.686865 0.946811 O\n0.922029 0.589439 0.624644 O\n0.181852 0.186865 0.553189 O\n0.577971 0.089439 0.624644 O\n0.077971 0.910561 0.124644 O\n0.422029 0.910561 0.375356 O\n0.160384 0.977474 0.623475 O\n0.818148 0.313135 0.053189 O\n0.077971 0.410561 0.375356 O\n0.839616 0.522526 0.123475 O\n0.818148 0.813135 0.446811 O\n0.422029 0.410561 0.124644 O\n",
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"updated_at": "2021-11-28T01:34:23.132000Z",
"spacegroup": 56
},
{
"id": "mp-1517283",
"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
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"volume": 136.91847798056858,
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"formula_full": "Ba1 Ca1 Dy1 Fe1 O6",
"formula_reduced": "BaCaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.96519682,
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"updated_at": "2021-11-28T01:34:32.782000Z",
"spacegroup": 216
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{
"id": "mp-1226956",
"created_at": "2022-09-04T14:39:05.123831Z",
"structure_string": "Cd10 P6 O26\n1.0\n0.000000 0.000000 -6.697285\n-4.780709 -8.280546 0.000000\n-4.780756 8.280574 0.000000\nCd P O\n10 6 26\ndirect\n0.500410 0.666669 0.333336 Cd\n0.000410 0.333331 0.666664 Cd\n0.497776 0.333331 0.666664 Cd\n0.997776 0.666669 0.333336 Cd\n0.746735 0.002624 0.757801 Cd\n0.746735 0.242191 0.244815 Cd\n0.746735 0.755183 0.997370 Cd\n0.246735 0.997376 0.242199 Cd\n0.246735 0.757809 0.755185 Cd\n0.246735 0.244817 0.002630 Cd\n0.747125 0.369909 0.975187 P\n0.747124 0.024815 0.394721 P\n0.747125 0.605276 0.630093 P\n0.247125 0.630091 0.024813 P\n0.247124 0.975185 0.605279 P\n0.247125 0.394724 0.369907 P\n0.747438 0.489064 0.160473 O\n0.747439 0.839526 0.328601 O\n0.747438 0.671407 0.510939 O\n0.247438 0.510936 0.839527 O\n0.247439 0.160474 0.671399 O\n0.247438 0.328593 0.489061 O\n0.559748 0.259949 0.919605 O\n0.559748 0.080385 0.340337 O\n0.559748 0.659655 0.740047 O\n0.059748 0.740051 0.080395 O\n0.059748 0.919615 0.659663 O\n0.059748 0.340345 0.259953 O\n0.430384 0.744877 0.077645 O\n0.430382 0.922364 0.667238 O\n0.430383 0.332768 0.255125 O\n0.930384 0.255123 0.922355 O\n0.930382 0.077636 0.332762 O\n0.930383 0.667232 0.744875 O\n0.751564 0.463126 0.878065 O\n0.751564 0.121944 0.585066 O\n0.751564 0.414934 0.536875 O\n0.251564 0.536874 0.121935 O\n0.251564 0.878056 0.414934 O\n0.251564 0.585066 0.463125 O\n0.740832 0.999999 0.999991 O\n0.240832 0.000001 0.000009 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 5.404942784636075,
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"volume": 530.2527487695288,
"volume_molar": 7.602992122540522,
"formula_full": "Cd10 P6 O26",
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"energy": -258.74921267,
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"spacegroup": 173
},
{
"id": "mp-1225525",
"created_at": "2022-09-04T14:39:05.125106Z",
"structure_string": "Er2 Mn3 Ga1\n1.0\n4.543114 -2.684209 0.000000\n4.543114 2.684209 0.000000\n2.957202 0.000000 4.370334\nEr Mn Ga\n2 3 1\ndirect\n0.623498 0.623498 0.623498 Er\n0.376502 0.376502 0.376502 Er\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 6,
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],
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"volume": 106.58953987274045,
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"formula_full": "Er2 Mn3 Ga1",
"formula_reduced": "Er2Mn3Ga",
"formula_anonymous": "AB2C3",
"energy": -40.12594282,
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{
"id": "mp-2437",
"created_at": "2022-09-04T14:39:05.129790Z",
"structure_string": "Ir2 F6\n1.0\n4.925030 -2.515101 0.000000\n4.925030 2.515101 0.000000\n3.640625 0.000000 4.162632\nIr F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.410569 0.089431 0.750000 F\n0.589431 0.910569 0.250000 F\n0.750000 0.410569 0.089431 F\n0.089431 0.750000 0.410569 F\n0.910569 0.250000 0.589431 F\n0.250000 0.589431 0.910569 F\n",
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"formula_full": "Ir2 F6",
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{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
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{
"id": "mp-1220400",
"created_at": "2022-09-04T14:39:05.135441Z",
"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
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"formula_full": "Nd4 Sc2 Nb2 O14",
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{
"id": "mp-1193553",
"created_at": "2022-09-04T14:39:05.136120Z",
"structure_string": "Bi4 B4 Pb4 O16\n1.0\n5.318251 -5.586696 0.000000\n5.318251 5.586696 0.000000\n0.000000 0.000000 7.577663\nBi B Pb O\n4 4 4 16\ndirect\n0.658312 0.341688 0.500000 Bi\n0.158312 0.841688 0.000000 Bi\n0.341688 0.658312 0.500000 Bi\n0.841688 0.158312 0.000000 Bi\n0.512010 0.012010 0.250000 B\n0.987990 0.487990 0.750000 B\n0.487990 0.987990 0.750000 B\n0.012010 0.512010 0.250000 B\n0.183215 0.183215 0.391197 Pb\n0.816785 0.816785 0.608803 Pb\n0.316785 0.316785 0.891197 Pb\n0.683215 0.683215 0.108803 Pb\n0.474585 0.182373 0.294384 O\n0.817627 0.525415 0.705616 O\n0.317627 0.025415 0.794384 O\n0.974585 0.682373 0.205616 O\n0.525415 0.817627 0.705616 O\n0.182373 0.474585 0.294384 O\n0.682373 0.974585 0.205616 O\n0.025415 0.317627 0.794384 O\n0.398533 0.398533 0.605678 O\n0.601467 0.601467 0.394322 O\n0.101467 0.101467 0.105678 O\n0.898533 0.898533 0.894322 O\n0.382559 0.882559 0.250000 O\n0.117441 0.617441 0.750000 O\n0.617441 0.117441 0.750000 O\n0.882559 0.382559 0.250000 O\n",
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{
"id": "mp-1105069",
"created_at": "2022-09-04T14:39:05.136154Z",
"structure_string": "La4 Sn10\n1.0\n2.353089 -17.826776 0.000000\n2.353089 17.826776 0.000000\n0.000000 0.000000 4.743170\nLa Sn\n4 10\ndirect\n0.297205 0.702795 0.000000 La\n0.702795 0.297205 0.000000 La\n0.432153 0.567847 0.000000 La\n0.567847 0.432153 0.000000 La\n0.221200 0.778800 0.500000 Sn\n0.778800 0.221200 0.500000 Sn\n0.137949 0.862051 0.000000 Sn\n0.862051 0.137949 0.000000 Sn\n0.362039 0.637961 0.500000 Sn\n0.637961 0.362039 0.500000 Sn\n0.071703 0.928297 0.500000 Sn\n0.928297 0.071703 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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