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{
"id": "mp-1228757",
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"structure_string": "Ba2 Ca1 Eu2 Ti3 Cu2 O14\n1.0\n3.913489 0.000000 0.000000\n0.000000 3.913489 0.000000\n0.000000 0.000000 19.909573\nBa Ca Eu Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.808325 Ba\n0.500000 0.500000 0.189401 Ba\n0.500000 0.500000 0.606667 Ca\n0.500000 0.500000 0.999637 Eu\n0.500000 0.500000 0.401514 Eu\n0.000000 0.000000 0.699787 Ti\n0.000000 0.000000 0.300382 Ti\n0.000000 0.000000 0.502728 Ti\n0.000000 0.000000 0.912153 Cu\n0.000000 0.000000 0.087043 Cu\n0.500000 0.000000 0.923943 O\n0.000000 0.500000 0.923943 O\n0.500000 0.000000 0.076302 O\n0.000000 0.500000 0.076302 O\n0.000000 0.000000 0.794406 O\n0.000000 0.000000 0.205701 O\n0.000000 0.000000 0.596140 O\n0.000000 0.000000 0.402212 O\n0.500000 0.000000 0.691263 O\n0.000000 0.500000 0.691263 O\n0.500000 0.000000 0.308911 O\n0.000000 0.500000 0.308911 O\n0.500000 0.000000 0.496532 O\n0.000000 0.500000 0.496532 O\n",
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{
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"structure_string": "Na5 Li1 Co2 P2 C2 O14\n1.0\n0.175849 5.197586 -0.002130\n0.028071 -0.004599 6.652405\n8.862588 -0.046045 0.035946\nNa Li Co P C O\n5 1 2 2 2 14\ndirect\n0.767348 0.238910 0.082036 Na\n0.255897 0.493146 0.268805 Na\n0.745094 0.994310 0.732469 Na\n0.746689 0.508053 0.730958 Na\n0.225539 0.753800 0.918087 Na\n0.228705 0.020356 0.290989 Li\n0.222862 0.248645 0.650719 Co\n0.781334 0.755479 0.344933 Co\n0.717794 0.246858 0.412747 P\n0.295019 0.755617 0.579807 P\n0.709264 0.751583 0.061288 C\n0.279453 0.241996 0.943373 C\n0.296306 0.230630 0.088473 O\n0.937284 0.745672 0.118297 O\n0.511285 0.763118 0.154415 O\n0.825581 0.069516 0.315914 O\n0.774433 0.440510 0.317398 O\n0.163111 0.766168 0.425521 O\n0.418729 0.223270 0.436852 O\n0.593344 0.757572 0.553201 O\n0.846661 0.253363 0.567677 O\n0.219329 0.562659 0.672301 O\n0.216336 0.935945 0.683046 O\n0.484205 0.246829 0.854573 O\n0.056428 0.249268 0.879333 O\n0.681975 0.746722 0.916793 O\n",
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],
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"formula_full": "Na5 Li1 Co2 P2 C2 O14",
"formula_reduced": "Na5LiCo2P2(CO7)2",
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},
{
"id": "mp-1177589",
"created_at": "2022-09-04T14:45:25.102194Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.456161 0.000000 0.008123\n0.000000 6.085208 0.000000\n0.011153 0.000000 14.288090\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.997790 0.499247 0.667117 Li\n0.998832 0.000326 0.999597 Li\n0.998832 0.499674 0.999597 Li\n0.998897 0.999523 0.333080 Li\n0.998897 0.500477 0.333080 Li\n0.997790 0.000753 0.667117 Li\n0.501845 0.999793 0.500625 Li\n0.501845 0.500207 0.500625 Li\n0.500878 0.999772 0.166529 Li\n0.500878 0.500228 0.166529 Li\n0.501501 0.999209 0.832997 Li\n0.501501 0.500791 0.832997 Li\n0.218851 0.750000 0.493388 Mn\n0.218631 0.750000 0.826627 Mn\n0.280990 0.250000 0.660096 Mn\n0.280428 0.250000 0.326099 Mn\n0.218777 0.750000 0.159294 Fe\n0.281173 0.250000 0.992247 Fe\n0.719733 0.750000 0.008374 Fe\n0.719772 0.750000 0.341413 Fe\n0.723950 0.750000 0.674471 Co\n0.777096 0.250000 0.839958 Co\n0.779707 0.250000 0.505811 Co\n0.781948 0.250000 0.172685 Co\n0.090801 0.250000 0.806470 P\n0.092506 0.250000 0.138529 P\n0.089669 0.250000 0.472082 P\n0.407827 0.750000 0.304323 P\n0.410236 0.750000 0.638949 P\n0.407446 0.750000 0.973719 P\n0.596327 0.250000 0.360536 P\n0.595759 0.250000 0.027465 P\n0.597009 0.250000 0.693835 P\n0.903538 0.750000 0.861102 P\n0.904308 0.750000 0.193984 P\n0.903316 0.750000 0.528262 P\n0.041920 0.750000 0.235814 O\n0.040485 0.750000 0.570602 O\n0.040789 0.750000 0.903043 O\n0.093851 0.250000 0.579615 O\n0.096579 0.250000 0.913984 O\n0.094667 0.250000 0.245938 O\n0.163844 0.046856 0.094435 O\n0.163844 0.453144 0.094435 O\n0.160267 0.047987 0.427245 O\n0.160267 0.452013 0.427245 O\n0.161077 0.048098 0.760906 O\n0.161077 0.451902 0.760906 O\n0.339328 0.548120 0.594044 O\n0.339328 0.951880 0.594044 O\n0.337038 0.548189 0.259485 O\n0.337038 0.951811 0.259485 O\n0.336565 0.546568 0.929725 O\n0.336565 0.953432 0.929725 O\n0.404874 0.750000 0.411940 O\n0.404887 0.750000 0.081196 O\n0.405256 0.750000 0.746485 O\n0.459114 0.250000 0.402830 O\n0.458009 0.250000 0.068571 O\n0.459677 0.250000 0.736300 O\n0.545740 0.750000 0.263747 O\n0.544390 0.750000 0.931341 O\n0.548241 0.750000 0.598485 O\n0.598676 0.250000 0.253033 O\n0.599165 0.250000 0.919736 O\n0.598929 0.250000 0.586312 O\n0.666774 0.047940 0.072410 O\n0.667275 0.047754 0.405473 O\n0.667525 0.046207 0.738252 O\n0.667525 0.453792 0.738252 O\n0.666774 0.452060 0.072410 O\n0.667275 0.452246 0.405473 O\n0.833501 0.545484 0.904837 O\n0.833501 0.954516 0.904837 O\n0.833808 0.545705 0.238290 O\n0.832321 0.545869 0.572671 O\n0.833808 0.954295 0.238290 O\n0.832321 0.954131 0.572671 O\n0.901840 0.750000 0.753207 O\n0.902749 0.750000 0.420876 O\n0.903164 0.750000 0.086361 O\n0.952618 0.250000 0.766557 O\n0.954719 0.250000 0.097405 O\n0.951732 0.250000 0.431472 O\n",
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"density": 3.4737245306182194,
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"volume": 909.120818543889,
"volume_molar": 6.517682782282997,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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{
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{
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"updated_at": "2021-11-28T01:37:10.431000Z",
"spacegroup": 4
},
{
"id": "mp-766473",
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"structure_string": "Ni1 H36 C12 S6 I4 O6\n1.0\n7.617045 -6.034564 0.000000\n7.617045 6.034564 0.000000\n2.836193 0.000000 9.294695\nNi H C S I O\n1 36 12 6 4 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.955723 0.197217 0.406078 H\n0.828756 0.109264 0.543364 H\n0.937831 0.299503 0.672407 H\n0.615716 0.117651 0.339752 H\n0.593922 0.044277 0.802783 H\n0.764180 0.253201 0.406580 H\n0.964136 0.479387 0.660400 H\n0.890736 0.456636 0.171244 H\n0.700497 0.327593 0.062169 H\n0.593420 0.235820 0.746799 H\n0.339600 0.035864 0.520613 H\n0.456636 0.171244 0.890736 H\n0.660248 0.384284 0.882349 H\n0.327593 0.062169 0.700497 H\n0.882349 0.660248 0.384284 H\n0.802783 0.593922 0.044277 H\n0.520613 0.339600 0.035864 H\n0.746799 0.593420 0.235820 H\n0.253201 0.406580 0.764180 H\n0.479387 0.660400 0.964136 H\n0.197217 0.406078 0.955723 H\n0.117651 0.339752 0.615716 H\n0.672407 0.937831 0.299503 H\n0.339752 0.615716 0.117651 H\n0.543364 0.828756 0.109264 H\n0.660400 0.964136 0.479387 H\n0.406580 0.764180 0.253201 H\n0.299503 0.672407 0.937831 H\n0.109264 0.543364 0.828756 H\n0.035864 0.520613 0.339600 H\n0.235820 0.746799 0.593420 H\n0.406078 0.955723 0.197217 H\n0.384284 0.882349 0.660248 H\n0.062169 0.700497 0.327593 H\n0.171244 0.890736 0.456636 H\n0.044277 0.802783 0.593922 H\n0.851498 0.162612 0.430409 C\n0.683369 0.011567 0.364704 C\n0.569591 0.148502 0.837388 C\n0.988433 0.635296 0.316631 C\n0.635296 0.316631 0.988433 C\n0.837388 0.569591 0.148502 C\n0.162612 0.430409 0.851498 C\n0.364704 0.683369 0.011567 C\n0.011567 0.364704 0.683369 C\n0.430409 0.851498 0.162612 C\n0.316631 0.988433 0.635296 C\n0.148502 0.837388 0.569591 C\n0.868195 0.031217 0.321335 S\n0.678665 0.131805 0.968783 S\n0.968783 0.678665 0.131805 S\n0.031217 0.321335 0.868195 S\n0.321335 0.868195 0.031217 S\n0.131805 0.968783 0.678665 S\n0.572412 0.572412 0.572412 I\n0.427588 0.427588 0.427588 I\n0.262540 0.262540 0.262540 I\n0.737460 0.737460 0.737460 I\n0.892345 0.113569 0.165982 O\n0.834018 0.107655 0.886431 O\n0.886431 0.834018 0.107655 O\n0.113569 0.165982 0.892345 O\n0.165982 0.892345 0.113569 O\n0.107655 0.886431 0.834018 O\n",
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},
{
"id": "mp-1234759",
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"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
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}
]
}