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{
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{
"id": "mp-1187670",
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"structure_string": "Tm1 Sc1 Zn2\n1.0\n0.000000 3.444941 3.444941\n3.444941 0.000000 3.444941\n3.444941 3.444941 0.000000\nTm Sc Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"volume": 81.76649104110186,
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{
"id": "mp-18464",
"created_at": "2022-09-04T14:44:24.188665Z",
"structure_string": "Rb16 Ge4 O16\n1.0\n6.938629 0.000000 0.000000\n0.000000 11.086607 0.000000\n0.000000 4.134466 10.332078\nRb Ge O\n16 4 16\ndirect\n0.683713 0.294898 0.075462 Rb\n0.183713 0.205102 0.924538 Rb\n0.316287 0.705102 0.924538 Rb\n0.816287 0.794898 0.075462 Rb\n0.907998 0.195642 0.439759 Rb\n0.407998 0.304358 0.560241 Rb\n0.092002 0.804358 0.560241 Rb\n0.592002 0.695642 0.439759 Rb\n0.163575 0.390396 0.132781 Rb\n0.663575 0.109604 0.867219 Rb\n0.836425 0.609604 0.867219 Rb\n0.336425 0.890396 0.132781 Rb\n0.889011 0.413842 0.657189 Rb\n0.389011 0.086158 0.342811 Rb\n0.110989 0.586158 0.342811 Rb\n0.610989 0.913842 0.657189 Rb\n0.868796 0.990794 0.258295 Ge\n0.368796 0.509206 0.741705 Ge\n0.131204 0.009206 0.741705 Ge\n0.631204 0.490794 0.258295 Ge\n0.003621 0.845442 0.278726 O\n0.503621 0.654558 0.721274 O\n0.996379 0.154558 0.721274 O\n0.496379 0.345442 0.278726 O\n0.739315 0.469048 0.412086 O\n0.239315 0.030952 0.587914 O\n0.260685 0.530952 0.587914 O\n0.760685 0.969048 0.412086 O\n0.023178 0.132826 0.201782 O\n0.523178 0.367174 0.798218 O\n0.976822 0.867174 0.798218 O\n0.476822 0.632826 0.201782 O\n0.678432 0.014251 0.140492 O\n0.178432 0.485749 0.859508 O\n0.321568 0.985749 0.859508 O\n0.821568 0.514251 0.140492 O\n",
"nsites": 36,
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],
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"volume": 794.8039117780303,
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"formula_full": "Rb16 Ge4 O16",
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"formula_anonymous": "AB4C4",
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"updated_at": "2021-11-28T01:36:29.956000Z",
"spacegroup": 14
},
{
"id": "mp-1206386",
"created_at": "2022-09-04T14:44:24.255467Z",
"structure_string": "Mg1 Co4 Ge6\n1.0\n-3.085028 3.085028 4.346336\n3.085028 -3.085028 4.346336\n3.085028 3.085028 -4.346336\nMg Co Ge\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.400320 0.400320 0.642771 Co\n0.757550 0.757550 0.357229 Co\n0.599680 0.242450 0.000000 Co\n0.242450 0.599680 0.000000 Co\n0.463281 0.463281 0.338601 Ge\n0.124679 0.124679 0.661399 Ge\n0.536719 0.875321 0.000000 Ge\n0.875321 0.536719 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.983619327042656,
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"volume": 165.46323405605955,
"volume_molar": 9.058571691731057,
"formula_full": "Mg1 Co4 Ge6",
"formula_reduced": "Mg(Co2Ge3)2",
"formula_anonymous": "AB4C6",
"energy": -60.59203262,
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"updated_at": "2021-11-28T01:36:37.569000Z",
"spacegroup": 121
},
{
"id": "mp-1094063",
"created_at": "2022-09-04T14:44:24.132390Z",
"structure_string": "Sr12 Al14 O33\n1.0\n-6.232804 6.232804 6.196151\n6.232804 -6.232804 6.196151\n6.232804 6.232804 -6.196151\nSr Al O\n12 14 33\ndirect\n0.317124 0.317124 0.000000 Sr\n0.123627 0.983169 0.351022 Sr\n0.227395 0.876373 0.859542 Sr\n0.132300 0.517570 0.895194 Sr\n0.016831 0.367854 0.140458 Sr\n0.682876 0.682876 0.000000 Sr\n0.632146 0.772605 0.648978 Sr\n0.762893 0.867700 0.385270 Sr\n0.980349 0.480349 0.500000 Sr\n0.482430 0.377624 0.614730 Sr\n0.519651 0.019651 0.500000 Sr\n0.622376 0.237107 0.104806 Sr\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.124382 0.248385 0.623336 Al\n0.338892 0.625422 0.748155 Al\n0.872544 0.088969 0.247240 Al\n0.841728 0.625304 0.752760 Al\n0.751615 0.374951 0.875997 Al\n0.911031 0.158272 0.783576 Al\n0.877268 0.590737 0.251845 Al\n0.625049 0.501046 0.376664 Al\n0.374578 0.122732 0.713470 Al\n0.374696 0.127456 0.216424 Al\n0.498954 0.875618 0.124003 Al\n0.409263 0.661108 0.286530 Al\n0.266756 0.198319 0.630484 O\n0.291947 0.939445 0.551126 O\n0.188120 0.033450 0.059932 O\n0.966550 0.026481 0.154669 O\n0.070922 0.237132 0.759794 O\n0.973519 0.128188 0.940068 O\n0.060555 0.611681 0.352502 O\n0.363728 0.733244 0.931563 O\n0.241392 0.504115 0.129193 O\n0.259179 0.708053 0.647498 O\n0.871812 0.811880 0.845331 O\n0.972711 0.115351 0.433719 O\n0.000973 0.618897 0.750139 O\n0.178894 0.438806 0.662901 O\n0.801681 0.432165 0.068437 O\n0.762868 0.522662 0.833790 O\n0.884649 0.318368 0.857360 O\n0.887801 0.758608 0.262723 O\n0.495885 0.625078 0.737277 O\n0.681632 0.538992 0.566281 O\n0.688871 0.929078 0.166210 O\n0.775905 0.515993 0.337099 O\n0.567835 0.636272 0.369516 O\n0.561194 0.224095 0.740088 O\n0.868758 0.250834 0.249861 O\n0.749166 0.999027 0.617923 O\n0.477338 0.311129 0.240206 O\n0.500000 0.500000 0.000000 O\n0.381103 0.131242 0.382077 O\n0.461008 0.027289 0.142640 O\n0.484007 0.821106 0.259912 O\n0.388319 0.740821 0.448874 O\n0.374922 0.112199 0.870807 O\n",
"nsites": 59,
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"elements": [
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],
"chemical_system": "Al-O-Sr",
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"density_atomic": 0.061277789052302814,
"volume": 962.8284719874824,
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"formula_full": "Sr12 Al14 O33",
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"formula_anonymous": "A12B14C33",
"energy": -436.80796373,
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"updated_at": "2021-11-28T01:36:38.883000Z",
"spacegroup": 82
},
{
"id": "mp-542769",
"created_at": "2022-09-04T14:44:24.133744Z",
"structure_string": "Sn2 C4 O8\n1.0\n2.899590 5.280665 0.000000\n-2.899590 5.280665 0.000000\n0.000000 4.899546 6.947114\nSn C O\n2 4 8\ndirect\n0.898337 0.101663 0.250000 Sn\n0.101663 0.898337 0.750000 Sn\n0.903648 0.493822 0.468355 C\n0.506178 0.096352 0.031645 C\n0.096352 0.506178 0.531645 C\n0.493822 0.903648 0.968355 C\n0.122067 0.738167 0.462700 O\n0.261833 0.877933 0.037300 O\n0.877933 0.261833 0.537300 O\n0.738167 0.122067 0.962700 O\n0.784800 0.711162 0.354133 O\n0.288838 0.215200 0.145867 O\n0.215200 0.288838 0.645867 O\n0.711162 0.784800 0.854133 O\n",
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"elements": [
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],
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"density": 3.227162729820466,
"density_atomic": 0.06580644106431402,
"volume": 212.74513214166234,
"volume_molar": 9.151293798299221,
"formula_full": "Sn2 C4 O8",
"formula_reduced": "Sn(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.61145447,
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{
"id": "mp-1209912",
"created_at": "2022-09-04T14:44:24.141413Z",
"structure_string": "Pd24 Se16 S8\n1.0\n11.576668 0.000000 0.000000\n0.000000 11.576668 0.000000\n0.000000 0.000000 7.045678\nPd Se S\n24 16 8\ndirect\n0.360162 0.222462 0.000000 Pd\n0.639838 0.777538 0.000000 Pd\n0.222462 0.639838 0.500000 Pd\n0.860162 0.277538 0.000000 Pd\n0.777538 0.360162 0.500000 Pd\n0.139838 0.722462 0.000000 Pd\n0.722462 0.860162 0.500000 Pd\n0.277538 0.139838 0.500000 Pd\n0.607971 0.107971 0.250000 Pd\n0.392029 0.892029 0.750000 Pd\n0.392029 0.892029 0.250000 Pd\n0.107971 0.392029 0.750000 Pd\n0.607971 0.107971 0.750000 Pd\n0.892029 0.607971 0.250000 Pd\n0.892029 0.607971 0.750000 Pd\n0.107971 0.392029 0.250000 Pd\n0.130394 0.045942 0.000000 Pd\n0.869606 0.954058 0.000000 Pd\n0.045942 0.869606 0.500000 Pd\n0.630394 0.454058 0.000000 Pd\n0.954058 0.130394 0.500000 Pd\n0.369606 0.545942 0.000000 Pd\n0.545942 0.630394 0.500000 Pd\n0.454058 0.369606 0.500000 Pd\n0.113226 0.178728 0.278581 Se\n0.886774 0.821272 0.721419 Se\n0.886774 0.821272 0.278581 Se\n0.178728 0.886774 0.778581 Se\n0.613226 0.321272 0.721419 Se\n0.113226 0.178728 0.721419 Se\n0.821272 0.113226 0.221419 Se\n0.386774 0.678728 0.278581 Se\n0.821272 0.113226 0.778581 Se\n0.386774 0.678728 0.721419 Se\n0.178728 0.886774 0.221419 Se\n0.613226 0.321272 0.278581 Se\n0.678728 0.613226 0.221419 Se\n0.321272 0.386774 0.778581 Se\n0.321272 0.386774 0.221419 Se\n0.678728 0.613226 0.778581 Se\n0.095484 0.595484 0.250000 S\n0.904516 0.404516 0.750000 S\n0.904516 0.404516 0.250000 S\n0.595484 0.904516 0.750000 S\n0.095484 0.595484 0.750000 S\n0.404516 0.095484 0.250000 S\n0.404516 0.095484 0.750000 S\n0.595484 0.904516 0.250000 S\n",
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"volume": 944.256424810832,
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{
"id": "mp-977581",
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"structure_string": "Eu1 Hg1 Au2\n1.0\n0.000000 3.636572 3.636572\n3.636572 0.000000 3.636572\n3.636572 3.636572 0.000000\nEu Hg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Hg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"volume": 96.18482679249246,
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"formula_full": "Eu1 Hg1 Au2",
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{
"id": "mp-1522789",
"created_at": "2022-09-04T14:44:24.142948Z",
"structure_string": "Sr2 Nd2 Eu2 Sb2 O12\n1.0\n5.920251 -0.004029 -0.016643\n-0.009825 6.041223 -0.003753\n-0.032682 -0.013117 8.446797\nSr Nd Eu Sb O\n2 2 2 2 12\ndirect\n0.988047 0.046054 0.250730 Sr\n0.011953 0.953946 0.749270 Sr\n-0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.513377 0.547041 0.248602 Eu\n0.486623 0.452959 0.751398 Eu\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.222841 0.188585 0.951377 O\n0.276873 0.687482 0.552641 O\n0.777159 0.811415 0.048623 O\n0.723127 0.312518 0.447359 O\n0.320103 0.721403 0.945806 O\n0.182787 0.223343 0.553171 O\n0.679897 0.278597 0.054194 O\n0.817213 0.776657 0.446829 O\n0.406366 0.963333 0.229983 O\n0.101969 0.469471 0.270375 O\n0.593634 0.036667 0.770017 O\n0.898031 0.530529 0.729625 O\n",
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"formula_full": "Sr2 Nd2 Eu2 Sb2 O12",
"formula_reduced": "SrNdEuSbO6",
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"spacegroup": 2
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{
"id": "mp-569873",
"created_at": "2022-09-04T14:44:24.152296Z",
"structure_string": "La4 C2 Br5\n1.0\n-2.024627 4.183362 9.304598\n2.024627 -4.183362 9.304598\n2.024627 4.183362 -9.304598\nLa C Br\n4 2 5\ndirect\n0.704154 0.500000 0.204154 La\n0.338034 0.838034 0.500000 La\n0.295846 0.500000 0.795846 La\n0.661966 0.161966 0.500000 La\n0.538059 0.038059 0.500000 C\n0.461941 0.961941 0.500000 C\n0.938856 0.664518 0.274338 Br\n0.390179 0.664518 0.725662 Br\n0.609821 0.335482 0.274338 Br\n0.061144 0.335482 0.725662 Br\n0.000000 0.000000 0.000000 Br\n",
"nsites": 11,
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"elements": [
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"density": 5.157938253564673,
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"volume": 315.2303884011215,
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"formula_full": "La4 C2 Br5",
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"energy": -65.22181503,
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{
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"created_at": "2022-09-04T14:44:24.155218Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.028199 0.000000 0.000000\n-0.232747 5.918048 0.000000\n-1.702306 -2.676909 9.646286\nLi Mn Co O\n9 2 5 16\ndirect\n0.258441 0.865922 0.729785 Li\n0.255767 0.393762 0.263955 Li\n0.751547 0.619086 0.733939 Li\n0.755817 0.137641 0.264400 Li\n0.246304 0.355562 0.734089 Li\n0.258357 0.876655 0.265954 Li\n0.742004 0.114571 0.736920 Li\n0.738181 0.637950 0.270086 Li\n0.501491 0.748343 0.501175 Li\n0.000706 0.002433 0.999653 Mn\n0.501666 0.749197 0.001703 Mn\n0.005903 0.505123 0.501510 Co\n0.494760 0.252086 0.501003 Co\n0.001671 0.498045 0.000246 Co\n0.986235 0.991102 0.496623 Co\n0.498236 0.246435 0.998192 Co\n0.139430 0.181733 0.886395 O\n0.105087 0.680290 0.385781 O\n0.642635 0.924277 0.884743 O\n0.644924 0.431795 0.389813 O\n0.124752 0.708613 0.897825 O\n0.122188 0.215697 0.387246 O\n0.644386 0.421752 0.888394 O\n0.637110 0.947147 0.381196 O\n0.347046 0.549237 0.613744 O\n0.355681 0.082102 0.113783 O\n0.879539 0.317322 0.614413 O\n0.868041 0.824122 0.114732 O\n0.368942 0.070821 0.612679 O\n0.359169 0.568559 0.114533 O\n0.894540 0.790930 0.613266 O\n0.869442 0.291688 0.102222 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182512042366777,
"density_atomic": 0.11148049890375096,
"volume": 287.04571933812275,
"volume_molar": 5.401967895030093,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:36:20.587000Z",
"spacegroup": 1
},
{
"id": "mp-31279",
"created_at": "2022-09-04T14:44:24.158516Z",
"structure_string": "Rb8 P42 I2\n1.0\n6.985025 -11.054125 0.000000\n6.985025 11.054125 0.000000\n0.000000 0.000000 9.949466\nRb P I\n8 42 2\ndirect\n0.240264 0.064636 0.250000 Rb\n0.759736 0.935364 0.750000 Rb\n0.064636 0.240264 0.250000 Rb\n0.935364 0.759736 0.750000 Rb\n0.380173 0.619827 0.500000 Rb\n0.619827 0.380173 0.000000 Rb\n0.619827 0.380173 0.500000 Rb\n0.380173 0.619827 0.000000 Rb\n0.950414 0.950414 0.250000 P\n0.049586 0.049586 0.750000 P\n0.659986 0.200541 0.250000 P\n0.340014 0.799459 0.750000 P\n0.200541 0.659986 0.250000 P\n0.799459 0.340014 0.750000 P\n0.315348 0.013715 0.923001 P\n0.684652 0.986285 0.423001 P\n0.013715 0.315348 0.576999 P\n0.986285 0.684652 0.076999 P\n0.057416 0.500401 0.914951 P\n0.942584 0.499599 0.414951 P\n0.500401 0.057416 0.585049 P\n0.499599 0.942584 0.085049 P\n0.942584 0.499599 0.085049 P\n0.057416 0.500401 0.585049 P\n0.499599 0.942584 0.414951 P\n0.500401 0.057416 0.914951 P\n0.151201 0.151201 0.912097 P\n0.848799 0.848799 0.412097 P\n0.151201 0.151201 0.587903 P\n0.848799 0.848799 0.087903 P\n0.942848 0.503832 0.750000 P\n0.057152 0.496168 0.250000 P\n0.503832 0.942848 0.750000 P\n0.496168 0.057152 0.250000 P\n0.892907 0.239278 0.750000 P\n0.107093 0.760722 0.250000 P\n0.239278 0.892907 0.750000 P\n0.760722 0.107093 0.250000 P\n0.181688 0.329654 0.864064 P\n0.818312 0.670346 0.364064 P\n0.329654 0.181688 0.635936 P\n0.670346 0.818312 0.135936 P\n0.818312 0.670346 0.135936 P\n0.181688 0.329654 0.635936 P\n0.670346 0.818312 0.364064 P\n0.329654 0.181688 0.864064 P\n0.013715 0.315348 0.923001 P\n0.986285 0.684652 0.423001 P\n0.315348 0.013715 0.576999 P\n0.684652 0.986285 0.076999 P\n0.397973 0.397973 0.250000 I\n0.602027 0.602027 0.750000 I\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"P",
"I"
],
"chemical_system": "I-P-Rb",
"density": 2.4192138725317878,
"density_atomic": 0.033843965184061894,
"volume": 1536.462991768125,
"volume_molar": 17.793839247996864,
"formula_full": "Rb8 P42 I2",
"formula_reduced": "Rb4P21I",
"formula_anonymous": "AB4C21",
"energy": -255.05421363,
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"energy_uncorrected": -254.29621363,
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"total_magnetization": 1.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.658000Z",
"spacegroup": 63
},
{
"id": "mp-721861",
"created_at": "2022-09-04T14:44:24.161562Z",
"structure_string": "Mn2 C4 O12\n1.0\n0.000000 -5.421238 0.000000\n-5.690067 -2.710619 0.000000\n-0.063666 -2.710619 -8.260459\nMn C O\n2 4 12\ndirect\n0.672852 0.250000 0.750000 Mn\n0.327148 0.750000 0.250000 Mn\n0.126194 0.249830 0.843079 C\n0.219103 0.250170 0.656921 C\n0.873806 0.750170 0.156921 C\n0.780897 0.749830 0.343079 C\n0.298083 0.249681 0.913851 O\n0.461616 0.250319 0.586149 O\n0.701917 0.750319 0.086149 O\n0.538384 0.749681 0.413851 O\n0.884355 0.249592 0.913898 O\n0.047846 0.250408 0.586102 O\n0.115645 0.750408 0.086102 O\n0.952154 0.749592 0.413898 O\n0.826352 0.946895 0.750783 O\n0.524030 0.553105 0.749217 O\n0.173648 0.053105 0.249217 O\n0.475970 0.446895 0.250783 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-O",
"density": 2.2802765196633055,
"density_atomic": 0.07064028961188912,
"volume": 254.81209234695027,
"volume_molar": 8.525079374796963,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -135.22774134,
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"updated_at": "2021-11-28T01:36:21.459000Z",
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}
]
}