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{
"id": "mp-1176474",
"created_at": "2022-09-04T14:47:45.831484Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.976168 0.000000 0.000000\n0.000000 9.871456 0.000000\n0.000000 0.066140 14.640723\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215076 0.144938 Mn\n0.000000 0.217257 0.478677 Mn\n0.000000 0.213298 0.810277 Mn\n0.500000 0.286298 0.645547 Mn\n0.500000 0.277505 0.319096 Fe\n0.500000 0.276629 0.985586 Fe\n0.000000 0.726742 0.011979 Fe\n0.000000 0.727913 0.343979 Fe\n0.000000 0.725704 0.679228 Co\n0.500000 0.770890 0.842720 Co\n0.500000 0.771919 0.178732 Co\n0.500000 0.779221 0.518019 Co\n0.500000 0.095285 0.804270 P\n0.500000 0.097926 0.471706 P\n0.500000 0.094365 0.137995 P\n0.000000 0.399356 0.305008 P\n0.000000 0.398661 0.971849 P\n0.000000 0.402653 0.639066 P\n0.500000 0.602113 0.030459 P\n0.500000 0.602330 0.365698 P\n0.500000 0.598548 0.696213 P\n0.000000 0.902793 0.527131 P\n0.000000 0.898705 0.861676 P\n0.000000 0.902360 0.194987 P\n0.000000 0.054515 0.551520 O\n0.000000 0.055062 0.217708 O\n0.000000 0.051641 0.880786 O\n0.500000 0.122133 0.575192 O\n0.500000 0.118053 0.907186 O\n0.500000 0.118688 0.240577 O\n0.298457 0.166316 0.754742 O\n0.701543 0.166316 0.754742 O\n0.301302 0.168933 0.087596 O\n0.698698 0.168933 0.087596 O\n0.300921 0.172696 0.421832 O\n0.699079 0.172696 0.421832 O\n0.795742 0.327614 0.258979 O\n0.204258 0.327614 0.258979 O\n0.204095 0.326972 0.925666 O\n0.795905 0.326972 0.925666 O\n0.798510 0.333258 0.589868 O\n0.201490 0.333258 0.589868 O\n0.000000 0.379434 0.742956 O\n0.000000 0.378429 0.077092 O\n0.000000 0.379682 0.410262 O\n0.500000 0.450311 0.050240 O\n0.500000 0.449965 0.384612 O\n0.500000 0.445440 0.719115 O\n0.000000 0.551823 0.286403 O\n0.000000 0.551334 0.953388 O\n0.000000 0.557368 0.621121 O\n0.500000 0.617222 0.592150 O\n0.500000 0.627487 0.926311 O\n0.500000 0.627314 0.260932 O\n0.297418 0.675234 0.078171 O\n0.702582 0.675234 0.078171 O\n0.297363 0.675253 0.412451 O\n0.702637 0.675253 0.412451 O\n0.298316 0.670222 0.745404 O\n0.701684 0.670222 0.745404 O\n0.796488 0.828701 0.575671 O\n0.203512 0.828701 0.575671 O\n0.800284 0.829521 0.244984 O\n0.199716 0.829521 0.244984 O\n0.799403 0.828329 0.911024 O\n0.200597 0.828329 0.911024 O\n0.000000 0.874777 0.756991 O\n0.000000 0.883860 0.091638 O\n0.000000 0.884261 0.424321 O\n0.500000 0.941035 0.784062 O\n0.500000 0.947356 0.449632 O\n0.500000 0.941846 0.116931 O\n",
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"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -563.56960455,
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"updated_at": "2021-11-28T01:38:24.179000Z",
"spacegroup": 6
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{
"id": "mp-1235039",
"created_at": "2022-09-04T14:47:46.071075Z",
"structure_string": "Cs2 Li1 I2 O6\n1.0\n4.946703 0.286301 0.000000\n0.303414 7.162706 0.000000\n0.000000 0.000000 6.558400\nCs Li I O\n2 1 2 6\ndirect\n0.522790 0.575502 0.000000 Cs\n0.472843 0.984576 0.500000 Cs\n0.283877 0.217338 0.000000 Li\n0.937931 0.990026 0.000000 I\n0.964581 0.490009 0.500000 I\n0.595893 0.482113 0.500000 O\n0.002235 0.651080 0.284702 O\n0.002235 0.651080 0.715298 O\n0.984502 0.170184 0.792936 O\n0.512500 0.993907 0.000000 O\n0.984502 0.170184 0.207064 O\n",
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"elements": [
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],
"chemical_system": "Cs-I-Li-O",
"density": 4.459678879543403,
"density_atomic": 0.047453460155079896,
"volume": 231.80606775673553,
"volume_molar": 12.690625173210535,
"formula_full": "Cs2 Li1 I2 O6",
"formula_reduced": "Cs2Li(IO3)2",
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},
{
"id": "mp-556047",
"created_at": "2022-09-04T14:47:45.411983Z",
"structure_string": "K8 Os4 C4 Br20 O4\n1.0\n7.517287 0.000000 0.000000\n0.000000 10.870603 0.000000\n0.000000 0.000000 14.832684\nK Os C Br O\n8 4 4 20 4\ndirect\n0.671387 0.499853 0.852914 K\n0.328613 0.500147 0.147086 K\n0.171387 0.500147 0.647086 K\n0.171387 0.999853 0.647086 K\n0.828613 0.000147 0.352914 K\n0.671387 0.000147 0.852914 K\n0.328613 0.999853 0.147086 K\n0.828613 0.499853 0.352914 K\n0.809769 0.250000 0.113626 Os\n0.190231 0.750000 0.886374 Os\n0.309769 0.750000 0.386374 Os\n0.690231 0.250000 0.613626 Os\n0.974314 0.250000 0.022767 C\n0.525686 0.250000 0.522767 C\n0.025686 0.750000 0.977233 C\n0.474314 0.750000 0.477233 C\n0.585896 0.250000 0.250420 Br\n0.296878 0.518408 0.383330 Br\n0.953972 0.250000 0.506315 Br\n0.453972 0.750000 0.993685 Br\n0.703122 0.018408 0.616670 Br\n0.939919 0.750000 0.771999 Br\n0.203122 0.981592 0.883330 Br\n0.085896 0.750000 0.249580 Br\n0.796878 0.481592 0.116670 Br\n0.703122 0.481592 0.616670 Br\n0.203122 0.518408 0.883330 Br\n0.439919 0.250000 0.728001 Br\n0.796878 0.018408 0.116670 Br\n0.414104 0.750000 0.749580 Br\n0.046028 0.750000 0.493685 Br\n0.914104 0.250000 0.750420 Br\n0.296878 0.981592 0.383330 Br\n0.060081 0.250000 0.228001 Br\n0.546028 0.250000 0.006315 Br\n0.560081 0.750000 0.271999 Br\n0.914502 0.750000 0.032680 O\n0.414502 0.250000 0.467320 O\n0.585498 0.750000 0.532680 O\n0.085498 0.250000 0.967320 O\n",
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"elements": [
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],
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"density": 3.813790193942161,
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"volume": 1212.0890035825005,
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"formula_full": "K8 Os4 C4 Br20 O4",
"formula_reduced": "K2OsCBr5O",
"formula_anonymous": "ABCD2E5",
"energy": -195.71180058,
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"updated_at": "2021-11-28T01:38:18.156000Z",
"spacegroup": 62
},
{
"id": "mp-12982",
"created_at": "2022-09-04T14:47:45.579624Z",
"structure_string": "Sc1 As1\n1.0\n3.395698 0.000000 0.000000\n0.000000 3.395698 0.000000\n0.000000 0.000000 3.395698\nSc As\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 As\n",
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"density": 5.083930931046597,
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"volume": 39.1549953338628,
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"formula_full": "Sc1 As1",
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"energy": -12.77200477,
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"spacegroup": 221
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{
"id": "mp-27407",
"created_at": "2022-09-04T14:47:45.642994Z",
"structure_string": "Ca12 Be17 O29\n1.0\n0.000000 7.043787 7.043787\n7.043787 0.000000 7.043787\n7.043787 7.043787 0.000000\nCa Be O\n12 17 29\ndirect\n0.293366 0.706634 0.293366 Ca\n0.706634 0.293366 0.706634 Ca\n0.706634 0.706634 0.293366 Ca\n0.293366 0.706634 0.706634 Ca\n0.706634 0.293366 0.293366 Ca\n0.293366 0.293366 0.706634 Ca\n0.495893 0.004107 0.495893 Ca\n0.004107 0.495893 0.004107 Ca\n0.004107 0.004107 0.495893 Ca\n0.495893 0.004107 0.004107 Ca\n0.004107 0.495893 0.495893 Ca\n0.495893 0.495893 0.004107 Ca\n0.842571 0.842571 0.472287 Be\n0.158741 0.158741 0.158741 Be\n0.523777 0.158741 0.158741 Be\n0.158741 0.158741 0.523777 Be\n0.158741 0.523777 0.158741 Be\n0.842571 0.842571 0.842571 Be\n0.472287 0.842571 0.842571 Be\n0.842571 0.472287 0.842571 Be\n0.674108 0.674108 0.674108 Be\n0.977675 0.674108 0.674108 Be\n0.674108 0.674108 0.977675 Be\n0.674108 0.977675 0.674108 Be\n0.500000 0.500000 0.500000 Be\n0.362196 0.913413 0.362196 Be\n0.362196 0.362196 0.913413 Be\n0.913413 0.362196 0.362196 Be\n0.362196 0.362196 0.362196 Be\n0.979509 0.249224 0.249224 O\n0.522043 0.249224 0.249224 O\n0.979509 0.522043 0.249224 O\n0.249224 0.522043 0.249224 O\n0.522043 0.249224 0.979509 O\n0.430887 0.430887 0.430887 O\n0.249224 0.249224 0.979509 O\n0.249224 0.979509 0.522043 O\n0.750000 0.750000 0.750000 O\n0.430887 0.707338 0.430887 O\n0.430887 0.430887 0.707338 O\n0.707338 0.430887 0.430887 O\n0.750782 0.476376 0.022059 O\n0.750782 0.750782 0.476376 O\n0.476376 0.022059 0.750782 O\n0.750782 0.022059 0.750782 O\n0.022059 0.750782 0.476376 O\n0.022059 0.750782 0.750782 O\n0.476376 0.750782 0.750782 O\n0.022059 0.476376 0.750782 O\n0.750782 0.476376 0.750782 O\n0.476376 0.750782 0.022059 O\n0.750782 0.750782 0.022059 O\n0.750782 0.022059 0.476376 O\n0.249224 0.522043 0.979509 O\n0.249224 0.249224 0.522043 O\n0.522043 0.979509 0.249224 O\n0.249224 0.979509 0.249224 O\n0.979509 0.249224 0.522043 O\n",
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{
"id": "mp-5069",
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"structure_string": "La1 Mn2 Si2\n1.0\n-2.008766 2.008766 5.299100\n2.008766 -2.008766 5.299100\n2.008766 2.008766 -5.299100\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.628888 0.628888 0.000000 Si\n0.371112 0.371112 0.000000 Si\n",
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"formula_full": "La1 Mn2 Si2",
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{
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"structure_string": "Lu1 Bi1 Pd1\n1.0\n0.000000 3.328483 3.328483\n3.328483 0.000000 3.328483\n3.328483 3.328483 0.000000\nLu Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1210591",
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"structure_string": "Pr12 Ga2 Fe26\n1.0\n-4.031033 4.031033 11.728151\n4.031033 -4.031033 11.728151\n4.031033 4.031033 -11.728151\nPr Ga Fe\n12 2 26\ndirect\n0.106821 0.106821 0.000000 Pr\n0.893179 0.893179 0.000000 Pr\n0.393179 0.393179 0.000000 Pr\n0.606821 0.606821 0.000000 Pr\n0.853639 0.353639 0.832851 Pr\n0.146361 0.646361 0.167149 Pr\n0.520788 0.020788 0.167149 Pr\n0.353639 0.520788 0.500000 Pr\n0.979212 0.146361 0.500000 Pr\n0.479212 0.979212 0.832851 Pr\n0.646361 0.479212 0.500000 Pr\n0.020788 0.853639 0.500000 Pr\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n0.737051 0.237051 0.856507 Fe\n0.262949 0.762949 0.143493 Fe\n0.380545 0.880545 0.143493 Fe\n0.237051 0.380545 0.500000 Fe\n0.119455 0.262949 0.500000 Fe\n0.619455 0.119455 0.856507 Fe\n0.762949 0.619455 0.500000 Fe\n0.880545 0.737051 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.209813 0.066099 0.275912 Fe\n0.790187 0.933901 0.724088 Fe\n0.066099 0.790187 0.856286 Fe\n0.709813 0.433901 0.143714 Fe\n0.933901 0.209813 0.143714 Fe\n0.290187 0.566099 0.856286 Fe\n0.566099 0.709813 0.275912 Fe\n0.433901 0.290187 0.724088 Fe\n0.206443 0.706443 0.726570 Fe\n0.793557 0.293557 0.273430 Fe\n0.979873 0.479873 0.273430 Fe\n0.706443 0.979873 0.500000 Fe\n0.520127 0.793557 0.500000 Fe\n0.020127 0.520127 0.726570 Fe\n0.293557 0.020127 0.500000 Fe\n0.479873 0.206443 0.500000 Fe\n",
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"formula_full": "Pr12 Ga2 Fe26",
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{
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"structure_string": "Na1 Sr1 Ce1 Bi1 O6\n1.0\n0.000000 -4.317577 -4.317577\n4.317577 0.000000 -4.317577\n4.317577 -4.317577 0.000000\nNa Sr Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.754732 0.245268 0.245268 O\n0.245268 0.754732 0.754732 O\n0.754732 0.245268 0.754732 O\n0.245268 0.754732 0.245268 O\n0.754732 0.754732 0.245268 O\n0.245268 0.245268 0.754732 O\n",
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"formula_full": "Na1 Sr1 Ce1 Bi1 O6",
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},
{
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"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-4.343743 3.983194 0.023415\n-4.244664 -3.880261 0.055564\n-4.366366 0.026569 7.823560\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.204023 0.627911 0.737674 Sr\n0.613518 0.084361 0.709561 Sr\n0.341410 0.850925 0.279061 Sr\n0.883502 0.355575 0.257889 Sr\n0.818835 0.407988 0.768962 Li\n0.247787 0.236533 0.505972 Mn\n0.758836 0.739915 0.488669 Mn\n0.510571 0.496765 0.030491 Ga\n0.913644 0.985567 0.003451 Ga\n0.149256 0.057017 0.778257 O\n0.616173 0.653025 0.730204 O\n0.350427 0.410211 0.271284 O\n0.941227 0.825970 0.217145 O\n0.513385 0.997528 0.469220 O\n0.989253 0.468759 0.543203 O\n0.984355 0.986240 0.484686 O\n0.527617 0.499566 0.500201 O\n0.790400 0.303039 0.994245 O\n0.650652 0.812110 0.997137 O\n0.254654 0.379567 0.006125 O\n",
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],
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{
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"structure_string": "Li3 V3 Fe2 O10\n1.0\n5.134962 0.000000 0.000000\n1.032607 5.117154 0.000000\n2.440033 2.012581 7.308348\nLi V Fe O\n3 3 2 10\ndirect\n0.188814 0.482259 0.592645 Li\n0.500000 0.000000 0.500000 Li\n0.811186 0.517741 0.407355 Li\n0.000000 0.500000 0.000000 V\n0.312682 0.996664 0.886942 V\n0.687318 0.003336 0.113058 V\n0.100683 0.003739 0.311958 Fe\n0.899317 0.996261 0.688042 Fe\n0.041793 0.782807 0.132077 O\n0.332334 0.211960 0.051747 O\n0.116182 0.224165 0.471002 O\n0.214822 0.747442 0.778113 O\n0.484297 0.806471 0.321459 O\n0.515703 0.193529 0.678541 O\n0.785178 0.252558 0.221887 O\n0.883818 0.775835 0.528998 O\n0.667666 0.788040 0.948253 O\n0.958207 0.217193 0.867923 O\n",
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"formula_full": "Li3 V3 Fe2 O10",
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},
{
"id": "mp-542850",
"created_at": "2022-09-04T14:47:45.493095Z",
"structure_string": "Na16 Ru8 O32\n1.0\n7.130482 0.000000 0.000000\n0.000000 10.843124 0.000000\n0.000000 5.394237 9.650484\nNa Ru O\n16 8 32\ndirect\n0.540523 0.305673 0.588152 Na\n0.040523 0.694327 0.911848 Na\n0.459477 0.694327 0.411848 Na\n0.959477 0.305673 0.088152 Na\n0.431776 0.350487 0.085099 Na\n0.931776 0.649513 0.414901 Na\n0.568224 0.649513 0.914901 Na\n0.068224 0.350487 0.585099 Na\n0.487033 0.190486 0.911980 Na\n0.987033 0.809514 0.588020 Na\n0.512967 0.809514 0.088020 Na\n0.012967 0.190486 0.411980 Na\n0.997840 0.153164 0.901012 Na\n0.497840 0.846836 0.598988 Na\n0.002160 0.846836 0.098988 Na\n0.502160 0.153164 0.401012 Na\n0.755429 0.500307 0.749227 Ru\n0.255429 0.499693 0.750773 Ru\n0.244571 0.499693 0.250773 Ru\n0.744571 0.500307 0.249227 Ru\n0.770352 0.000848 0.751795 Ru\n0.270352 0.999152 0.748205 Ru\n0.229648 0.999152 0.248205 Ru\n0.729648 0.000848 0.251795 Ru\n0.856380 0.163696 0.612861 O\n0.356380 0.836304 0.887139 O\n0.143620 0.836304 0.387139 O\n0.643620 0.163696 0.112861 O\n0.352066 0.481597 0.611263 O\n0.852066 0.518403 0.888737 O\n0.647934 0.518403 0.388737 O\n0.147934 0.481597 0.111263 O\n0.747036 0.329095 0.759865 O\n0.247036 0.670905 0.740135 O\n0.252964 0.670905 0.240135 O\n0.752964 0.329095 0.259866 O\n0.679698 0.007405 0.899204 O\n0.179698 0.992595 0.600796 O\n0.320302 0.992595 0.100796 O\n0.820302 0.007405 0.399204 O\n0.273223 0.164139 0.752093 O\n0.773223 0.835861 0.747907 O\n0.726777 0.835861 0.247907 O\n0.226777 0.164139 0.252093 O\n0.317583 0.340636 0.402957 O\n0.817583 0.659364 0.097043 O\n0.682417 0.659364 0.597043 O\n0.182417 0.340636 0.902957 O\n0.991740 0.468566 0.346987 O\n0.491740 0.531434 0.153013 O\n0.008260 0.531434 0.653013 O\n0.508260 0.468566 0.846987 O\n0.521485 0.048486 0.648915 O\n0.021485 0.951514 0.851085 O\n0.478515 0.951514 0.351085 O\n0.978515 0.048486 0.148915 O\n",
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]
}