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{
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"results": [
{
"id": "mp-1174137",
"created_at": "2022-09-04T14:40:56.830870Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.475326 6.212955 0.000000\n-1.475326 6.212955 0.000000\n0.000000 6.090271 7.736816\nLi Mn Co O\n5 1 2 8\ndirect\n0.877455 0.877455 0.379349 Li\n0.630214 0.630214 0.113353 Li\n0.366618 0.366618 0.875005 Li\n0.127295 0.127295 0.623865 Li\n0.749919 0.749919 0.757207 Li\n0.007512 0.007512 0.992811 Mn\n0.491056 0.491056 0.512488 Co\n0.244900 0.244900 0.249010 Co\n0.815549 0.815549 0.070472 O\n0.553823 0.553823 0.835908 O\n0.333244 0.333244 0.551567 O\n0.065694 0.065694 0.319926 O\n0.945112 0.945112 0.671978 O\n0.678198 0.678198 0.435508 O\n0.437603 0.437603 0.168723 O\n0.175808 0.175808 0.942829 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
"nsites": 45,
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"elements": [
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],
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"volume": 965.9360123631361,
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"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
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"energy": -186.03451239,
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"updated_at": "2021-11-28T01:34:57.469000Z",
"spacegroup": 1
},
{
"id": "mp-1211283",
"created_at": "2022-09-04T14:40:26.696453Z",
"structure_string": "Li2 B8 H8\n1.0\n5.619877 0.000000 0.000000\n0.000000 5.619877 0.000000\n-2.809938 -2.809938 5.372947\nLi B H\n2 8 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.223338 0.223338 0.244824 B\n0.021486 0.021486 0.244824 B\n0.978514 0.776662 0.755176 B\n0.776662 0.978514 0.755176 B\n0.810293 0.810293 0.939476 B\n0.129183 0.129183 0.939476 B\n0.870817 0.189707 0.060524 B\n0.189707 0.870817 0.060524 B\n0.408159 0.408159 0.416816 H\n0.008657 0.008657 0.416816 H\n0.991343 0.591841 0.583184 H\n0.591841 0.991343 0.583184 H\n0.636776 0.636776 0.885943 H\n0.249167 0.249167 0.885943 H\n0.750833 0.363224 0.114057 H\n0.363224 0.750833 0.114057 H\n",
"nsites": 18,
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"elements": [
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"density": 1.0610759624474042,
"density_atomic": 0.10607336042594717,
"volume": 169.69387910140088,
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"formula_full": "Li2 B8 H8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 121
},
{
"id": "mp-1180408",
"created_at": "2022-09-04T14:40:55.882976Z",
"structure_string": "Na18 Gd6 P12 O48\n1.0\n5.372079 0.000000 0.000000\n-0.009465 14.056040 0.000000\n-2.658624 -0.310810 13.941447\nNa Gd P O\n18 6 12 48\ndirect\n0.157131 0.765797 0.303910 Na\n0.908293 0.579231 0.890942 Na\n0.282521 0.677906 0.556396 Na\n0.281887 0.176898 0.557394 Na\n0.011154 0.920702 0.109072 Na\n0.718113 0.823102 0.442606 Na\n0.988846 0.079298 0.890928 Na\n0.371775 0.863261 0.764475 Na\n0.845863 0.734032 0.697915 Na\n0.628225 0.136739 0.235525 Na\n0.717479 0.322094 0.443604 Na\n0.842869 0.234203 0.696090 Na\n0.605138 0.637023 0.237882 Na\n0.500000 0.500000 0.000000 Na\n0.154137 0.265968 0.302085 Na\n0.091707 0.420769 0.109058 Na\n0.394862 0.362977 0.762118 Na\n0.500000 0.000000 0.000000 Na\n0.190500 0.514483 0.356520 Gd\n0.160310 0.014590 0.355784 Gd\n0.809500 0.485517 0.643480 Gd\n0.403569 0.750147 0.000307 Gd\n0.596431 0.249853 0.999693 Gd\n0.839690 0.985410 0.644216 Gd\n0.376180 0.610938 0.776865 P\n0.623820 0.389062 0.223135 P\n0.980902 0.348684 0.884340 P\n0.906698 0.847819 0.884316 P\n0.268264 0.396468 0.542676 P\n0.596313 0.890015 0.223914 P\n0.403687 0.109985 0.776086 P\n0.093302 0.152181 0.115684 P\n0.731736 0.603532 0.457324 P\n0.274470 0.897019 0.542771 P\n0.725530 0.102981 0.457229 P\n0.019098 0.651316 0.115660 P\n0.726410 0.650114 0.081543 O\n0.927618 0.380724 0.778283 O\n0.648506 0.850353 0.920199 O\n0.095073 0.576254 0.750788 O\n0.784420 0.137728 0.565039 O\n0.774127 0.636384 0.566157 O\n0.277038 0.506966 0.544607 O\n0.904927 0.423746 0.249212 O\n0.451018 0.471271 0.251695 O\n0.156189 0.589629 0.049950 O\n0.948847 0.639873 0.411152 O\n0.225873 0.363616 0.433843 O\n0.737647 0.993395 0.456822 O\n0.129316 0.755205 0.113220 O\n0.351494 0.149647 0.079801 O\n0.684367 0.798862 0.278311 O\n0.072382 0.619276 0.221717 O\n0.051153 0.360127 0.588848 O\n0.338455 0.923392 0.248788 O\n0.926215 0.145639 0.403791 O\n0.546939 0.374409 0.113275 O\n0.476423 0.645810 0.404478 O\n0.891950 0.089205 0.050604 O\n0.722962 0.493034 0.455393 O\n0.548982 0.528729 0.748305 O\n0.523577 0.354190 0.595522 O\n0.540378 0.862148 0.591025 O\n0.587582 0.298278 0.278234 O\n0.073785 0.854361 0.596209 O\n0.438735 0.124816 0.888476 O\n0.459622 0.137852 0.408975 O\n0.857514 0.880710 0.778744 O\n0.202209 0.029298 0.749999 O\n0.262353 0.006605 0.543178 O\n0.215580 0.862272 0.434961 O\n0.870684 0.244795 0.886780 O\n0.142486 0.119290 0.221256 O\n0.108050 0.910795 0.949396 O\n0.843811 0.410371 0.950050 O\n0.315633 0.201138 0.721689 O\n0.661545 0.076608 0.751212 O\n0.561265 0.875184 0.111524 O\n0.984960 0.254866 0.113655 O\n0.412418 0.701722 0.721766 O\n0.453061 0.625591 0.886725 O\n0.015040 0.745134 0.886345 O\n0.797791 0.970702 0.250001 O\n0.273590 0.349886 0.918457 O\n",
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"formula_full": "Na18 Gd6 P12 O48",
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{
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"structure_string": "Sc2 Ga1 Ag1\n1.0\n0.000000 3.409063 3.409063\n3.409063 0.000000 3.409063\n3.409063 3.409063 0.000000\nSc Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
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"structure_string": "V12 O26\n1.0\n3.743201 0.000000 0.000000\n0.000000 10.300366 0.000000\n0.000000 2.288595 11.942455\nV O\n12 26\ndirect\n0.250000 0.634858 0.463415 V\n0.250000 0.365274 0.036257 V\n0.750000 0.634726 0.963743 V\n0.750000 0.365142 0.536585 V\n0.250000 0.636147 0.162734 V\n0.750000 0.363853 0.837266 V\n0.250000 0.363946 0.336986 V\n0.750000 0.636054 0.663014 V\n0.250000 0.001641 0.102952 V\n0.250000 0.999174 0.400231 V\n0.750000 0.998359 0.897048 V\n0.750000 0.000826 0.599769 V\n0.750000 0.802135 0.636888 O\n0.250000 0.802054 0.135631 O\n0.250000 0.197865 0.363112 O\n0.750000 0.197946 0.864369 O\n0.250000 0.801624 0.426268 O\n0.250000 0.198073 0.072350 O\n0.750000 0.801927 0.927650 O\n0.750000 0.198376 0.573732 O\n0.250000 0.591047 0.310129 O\n0.750000 0.591028 0.810507 O\n0.750000 0.408953 0.689871 O\n0.250000 0.408972 0.189493 O\n0.250000 0.615412 0.630180 O\n0.750000 0.614750 0.130143 O\n0.750000 0.384588 0.369820 O\n0.250000 0.385250 0.869857 O\n0.250000 0.410366 0.496506 O\n0.750000 0.589634 0.503494 O\n0.750000 0.410605 0.996544 O\n0.250000 0.589395 0.003456 O\n0.250000 0.999648 0.245714 O\n0.750000 0.000352 0.754286 O\n0.750000 0.000473 0.066485 O\n0.250000 0.999597 0.571664 O\n0.750000 0.000403 0.428336 O\n0.250000 0.999527 0.933515 O\n",
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{
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"structure_string": "Li2 V4 O2 F10\n1.0\n0.000373 4.724666 0.000841\n-2.087003 0.000588 4.238631\n8.321328 0.001419 4.234339\nLi V O F\n2 4 2 10\ndirect\n0.999345 0.007566 0.005354 Li\n0.500758 0.507456 0.505284 Li\n0.978349 0.982701 0.665262 V\n0.510162 0.510237 0.822708 V\n0.521765 0.482851 0.165235 V\n0.989477 0.010148 0.322655 V\n0.799602 0.204621 0.179147 O\n0.700492 0.704595 0.679103 O\n0.696721 0.696275 0.000318 F\n0.803159 0.196191 0.500186 F\n0.210048 0.789943 0.170431 F\n0.289848 0.290077 0.670436 F\n0.701311 0.698159 0.332062 F\n0.798844 0.198047 0.831960 F\n0.302421 0.299602 0.329875 F\n0.197604 0.799294 0.830147 F\n0.185017 0.811247 0.495030 F\n0.315078 0.310989 0.994804 F\n",
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{
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"structure_string": "Ti8 O16\n1.0\n3.016806 0.000000 0.000000\n0.000000 9.596446 0.000000\n0.000000 0.000000 11.047821\nTi O\n8 16\ndirect\n0.750000 0.517510 0.868332 Ti\n0.250000 0.736130 0.655443 Ti\n0.750000 0.763870 0.155443 Ti\n0.250000 0.982490 0.368332 Ti\n0.750000 0.017510 0.631668 Ti\n0.250000 0.236130 0.844557 Ti\n0.750000 0.263870 0.344557 Ti\n0.250000 0.482490 0.131668 Ti\n0.750000 0.595266 0.044352 O\n0.250000 0.624973 0.811051 O\n0.250000 0.633196 0.231210 O\n0.750000 0.650882 0.594154 O\n0.250000 0.849118 0.094154 O\n0.750000 0.866804 0.731210 O\n0.750000 0.875027 0.311051 O\n0.250000 0.904734 0.544352 O\n0.750000 0.095266 0.455648 O\n0.250000 0.124973 0.688949 O\n0.250000 0.133196 0.268790 O\n0.750000 0.150882 0.905846 O\n0.250000 0.349118 0.405846 O\n0.750000 0.366804 0.768790 O\n0.750000 0.375027 0.188949 O\n0.250000 0.404734 0.955648 O\n",
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{
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"structure_string": "Mg1 V4 Ni2 O12\n1.0\n6.863403 -0.372748 -0.040529\n-1.073653 6.792446 0.039076\n-1.517113 1.369120 5.296191\nMg V Ni O\n1 4 2 12\ndirect\n0.292606 0.292769 0.248934 Mg\n0.178217 0.625796 0.710739 V\n0.393231 0.838540 0.182033 V\n0.624943 0.177978 0.789457 V\n0.837665 0.392834 0.318470 V\n0.084923 0.085047 0.749631 Ni\n0.934366 0.935173 0.249950 Ni\n0.027348 0.815039 0.635893 O\n0.019637 0.390758 0.694412 O\n0.211567 0.024861 0.141685 O\n0.333694 0.666583 0.506179 O\n0.390426 0.018402 0.805682 O\n0.311267 0.589109 0.041058 O\n0.665214 0.333216 0.994271 O\n0.643995 0.907427 0.290628 O\n0.588231 0.311866 0.459613 O\n0.814813 0.027990 0.863568 O\n0.902779 0.644155 0.210307 O\n0.025078 0.212459 0.357491 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-Ni-O-V",
"density": 3.6563851708840494,
"density_atomic": 0.07784269985177167,
"volume": 244.08197603859918,
"volume_molar": 7.736294824649428,
"formula_full": "Mg1 V4 Ni2 O12",
"formula_reduced": "MgV4(NiO6)2",
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"energy_uncorrected": -129.99254983,
"band_gap": 1.9213,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:57.465000Z",
"spacegroup": 5
},
{
"id": "mp-1214149",
"created_at": "2022-09-04T14:40:56.010160Z",
"structure_string": "Cd8 Si4 O8\n1.0\n-5.476372 -5.610271 0.000000\n-5.476372 5.610271 0.000000\n5.476372 0.000000 -7.627028\nCd Si O\n8 4 8\ndirect\n0.324273 0.141678 0.626655 Cd\n0.302382 0.484977 0.626655 Cd\n0.858322 0.675727 0.373345 Cd\n0.925727 0.608322 0.873345 Cd\n0.515023 0.697618 0.373345 Cd\n0.947618 0.265023 0.873345 Cd\n0.391678 0.074273 0.126655 Cd\n0.734977 0.052382 0.126655 Cd\n0.625000 0.875000 0.750000 Si\n0.125000 0.875000 0.750000 Si\n0.125000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.621875 0.674508 0.758776 O\n0.136902 0.084268 0.758776 O\n0.325492 0.378125 0.241224 O\n0.628125 0.075492 0.741224 O\n0.915732 0.863098 0.241224 O\n0.113098 0.665732 0.741224 O\n0.924508 0.371875 0.258776 O\n0.334268 0.886902 0.258776 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Cd-O-Si",
"density": 4.037839235460632,
"density_atomic": 0.042674444634249846,
"volume": 468.66456427058716,
"volume_molar": 14.111819876307713,
"formula_full": "Cd8 Si4 O8",
"formula_reduced": "Cd2SiO2",
"formula_anonymous": "AB2C2",
"energy": -88.32106137,
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"energy_uncorrected": -82.82506137,
"band_gap": 0.0084999999999999,
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"updated_at": "2021-11-28T01:34:57.465000Z",
"spacegroup": 70
},
{
"id": "mp-1104586",
"created_at": "2022-09-04T14:40:29.391304Z",
"structure_string": "Ir1 N5 Cl6 O3\n1.0\n8.331038 -3.578728 0.000000\n8.331038 3.578728 0.000000\n6.793739 0.000000 6.004881\nIr N Cl O\n1 5 6 3\ndirect\n0.000115 0.000115 0.000115 Ir\n0.369102 0.369102 0.369102 N\n0.630635 0.630635 0.630635 N\n0.159670 0.159670 0.159670 N\n0.841201 0.841201 0.841201 N\n0.499550 0.499550 0.499550 N\n0.904068 0.904068 0.357334 Cl\n0.357334 0.904068 0.904068 Cl\n0.904068 0.357334 0.904068 Cl\n0.096450 0.096450 0.642650 Cl\n0.642650 0.096450 0.096450 Cl\n0.096450 0.642650 0.096450 Cl\n0.600639 0.600639 0.297431 O\n0.297431 0.600639 0.600639 O\n0.600639 0.297431 0.600639 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-O",
"density": 2.425274641317836,
"density_atomic": 0.04189180289124093,
"volume": 358.0652768500522,
"volume_molar": 14.37546332306256,
"formula_full": "Ir1 N5 Cl6 O3",
"formula_reduced": "IrN5(Cl2O)3",
"formula_anonymous": "AB3C5D6",
"energy": -63.42253587,
"energy_per_atom": -4.228169058,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -57.67753587,
"band_gap": 0.2412,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.464000Z",
"spacegroup": 160
},
{
"id": "mp-1197230",
"created_at": "2022-09-04T14:40:54.962642Z",
"structure_string": "Ca10 C10 O30\n1.0\n6.393639 0.000000 0.000000\n-2.150155 7.390590 0.000000\n-1.975843 -1.447577 12.504072\nCa C O\n10 10 30\ndirect\n0.663694 0.350280 0.442551 Ca\n0.336306 0.649720 0.557449 Ca\n0.227223 0.120131 0.618621 Ca\n0.772777 0.879869 0.381379 Ca\n0.973198 0.518175 0.212474 Ca\n0.026802 0.481825 0.787526 Ca\n0.089648 0.071262 0.172289 Ca\n0.910352 0.928738 0.827711 Ca\n0.487410 0.248945 0.978512 Ca\n0.512590 0.751055 0.021488 Ca\n0.501900 0.479726 0.210705 C\n0.498100 0.520274 0.789295 C\n0.123678 0.321654 0.400973 C\n0.876322 0.678346 0.599027 C\n0.941890 0.262848 0.993862 C\n0.058110 0.737152 0.006138 C\n0.449974 0.971099 0.799403 C\n0.550026 0.028901 0.200597 C\n0.783424 0.160873 0.615596 C\n0.216576 0.839127 0.384404 C\n0.095222 0.188366 0.978483 O\n0.904778 0.811634 0.021517 O\n0.577566 0.495308 0.119882 O\n0.422434 0.504692 0.880118 O\n0.297368 0.405271 0.212167 O\n0.702632 0.594729 0.787833 O\n0.851535 0.118046 0.528575 O\n0.148465 0.881954 0.471425 O\n0.648863 0.540111 0.298122 O\n0.351137 0.459889 0.701878 O\n0.297030 0.336314 0.473908 O\n0.702970 0.663686 0.526092 O\n0.042032 0.459673 0.397588 O\n0.957968 0.540327 0.602412 O\n0.864041 0.246005 0.083241 O\n0.135959 0.753995 0.916759 O\n0.326835 0.080842 0.803720 O\n0.673165 0.919158 0.196280 O\n0.449093 0.879531 0.711794 O\n0.550907 0.120469 0.288206 O\n0.581481 0.963723 0.888103 O\n0.418519 0.036277 0.111897 O\n0.602763 0.203928 0.607516 O\n0.397237 0.796072 0.392484 O\n0.853863 0.344292 0.922314 O\n0.146137 0.655708 0.077686 O\n0.030903 0.177196 0.335944 O\n0.969097 0.822804 0.664056 O\n0.912493 0.172645 0.707643 O\n0.087507 0.827355 0.292357 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.8128569630520843,
"density_atomic": 0.08462356499751553,
"volume": 590.851968969494,
"volume_molar": 7.116387450914891,
"formula_full": "Ca10 C10 O30",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -393.96196791,
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"updated_at": "2021-11-28T01:34:57.463000Z",
"spacegroup": 2
}
]
}