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{
"id": "mp-772418",
"created_at": "2022-09-04T14:47:09.806807Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.682271 0.000000 0.000000\n0.000000 8.633841 0.000000\n0.000000 0.417738 9.988660\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.998089 0.248053 0.876322 Na\n0.498089 0.751947 0.123678 Na\n0.255243 0.084285 0.619396 Li\n0.250395 0.090719 0.124094 Li\n0.029531 0.265548 0.367521 Li\n0.467932 0.266670 0.365656 Li\n0.475224 0.269676 0.864926 Li\n0.529531 0.734452 0.632479 Li\n0.967932 0.733330 0.634344 Li\n0.975224 0.730324 0.135074 Li\n0.755243 0.915715 0.380604 Li\n0.750395 0.909281 0.875906 Li\n0.746198 0.350772 0.632762 Mn\n0.747790 0.353906 0.142797 Mn\n0.246198 0.649228 0.367238 Mn\n0.247790 0.646094 0.857203 Mn\n0.249968 0.406240 0.602120 P\n0.248956 0.408369 0.108940 P\n0.749968 0.593760 0.397880 P\n0.748956 0.591631 0.891060 P\n0.749935 0.037850 0.613696 C\n0.758658 0.043015 0.111904 C\n0.249935 0.962150 0.386304 C\n0.258658 0.956985 0.888096 C\n0.248509 0.108180 0.415321 O\n0.281526 0.098977 0.923050 O\n0.755849 0.079132 0.736644 O\n0.751897 0.078507 0.236929 O\n0.745126 0.141607 0.515545 O\n0.741278 0.151874 0.018541 O\n0.062276 0.313734 0.648502 O\n0.429570 0.307423 0.656015 O\n0.067073 0.303228 0.150566 O\n0.432446 0.318100 0.168010 O\n0.254845 0.416874 0.445204 O\n0.755174 0.424013 0.350255 O\n0.267285 0.421987 0.953008 O\n0.729226 0.425582 0.839644 O\n0.255174 0.575987 0.649745 O\n0.754845 0.583126 0.554796 O\n0.229226 0.574418 0.160356 O\n0.767285 0.578013 0.046992 O\n0.562276 0.686266 0.351498 O\n0.929570 0.692577 0.343985 O\n0.567073 0.696772 0.849434 O\n0.932446 0.681900 0.831990 O\n0.245126 0.858393 0.484455 O\n0.241278 0.848126 0.981459 O\n0.255849 0.920868 0.263356 O\n0.251897 0.921493 0.763071 O\n0.748509 0.891820 0.584679 O\n0.781526 0.901023 0.076950 O\n",
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],
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"density": 2.7519823878225464,
"density_atomic": 0.09023353715738283,
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"volume_molar": 6.673949564335874,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
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"spacegroup": 4
},
{
"id": "mp-1275604",
"created_at": "2022-09-04T14:47:07.863001Z",
"structure_string": "Co4 Ag4 P4 O16\n1.0\n5.643297 -0.068838 1.021858\n1.101348 6.263443 1.732266\n0.121350 -0.175489 9.492505\nCo Ag P O\n4 4 4 16\ndirect\n0.783911 0.165095 0.567044 Co\n0.213517 0.824543 0.435404 Co\n0.327312 0.936139 0.784082 Co\n0.669457 0.062485 0.217967 Co\n0.680940 0.394638 0.876192 Ag\n0.317490 0.609933 0.125675 Ag\n0.180424 0.466306 0.771020 Ag\n0.818580 0.532030 0.230823 Ag\n0.677126 0.714911 0.530265 P\n0.322990 0.278918 0.470430 P\n0.811316 0.873564 0.901308 P\n0.188183 0.133084 0.097394 P\n0.860952 0.845360 0.553292 O\n0.137884 0.150838 0.448240 O\n0.640468 0.778092 0.362591 O\n0.360924 0.220375 0.637084 O\n0.759191 0.477003 0.578701 O\n0.244884 0.517203 0.418445 O\n0.418201 0.786477 0.611592 O\n0.583405 0.206982 0.389913 O\n0.797098 0.091402 0.787785 O\n0.203996 0.915561 0.210167 O\n0.761721 0.900541 0.060582 O\n0.241062 0.106762 0.937374 O\n0.073110 0.747512 0.871978 O\n0.925616 0.257785 0.125503 O\n0.623981 0.747097 0.876786 O\n0.376263 0.259366 0.122363 O\n",
"nsites": 28,
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"elements": [
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"Ag",
"P",
"O"
],
"chemical_system": "Ag-Co-O-P",
"density": 5.159864880984239,
"density_atomic": 0.08309269111080278,
"volume": 336.9730794091438,
"volume_molar": 7.24749755904472,
"formula_full": "Co4 Ag4 P4 O16",
"formula_reduced": "CoAgPO4",
"formula_anonymous": "ABCD4",
"energy": -192.81115823,
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"updated_at": "2021-11-28T01:37:54.154000Z",
"spacegroup": 1
},
{
"id": "mp-1516973",
"created_at": "2022-09-04T14:47:07.248776Z",
"structure_string": "Ba2 Sr1 Fe1 O6\n1.0\n0.000000 -4.274954 -4.274954\n4.274954 -0.000000 -4.274954\n4.274954 -4.274954 0.000000\nBa Sr Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Fe\n0.779243 0.220757 0.220757 O\n0.220757 0.779243 0.779243 O\n0.779243 0.220757 0.779243 O\n0.220757 0.779243 0.220757 O\n0.779243 0.779243 0.220757 O\n0.220757 0.220757 0.779243 O\n",
"nsites": 10,
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"O"
],
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"density": 5.463681530878767,
"density_atomic": 0.06399936523616064,
"volume": 156.25154973177524,
"volume_molar": 9.409688264528908,
"formula_full": "Ba2 Sr1 Fe1 O6",
"formula_reduced": "Ba2SrFeO6",
"formula_anonymous": "ABC2D6",
"energy": -66.55252603,
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},
{
"id": "mp-1212798",
"created_at": "2022-09-04T14:47:11.125944Z",
"structure_string": "Eu4 Mo4 O20\n1.0\n12.727722 0.000000 0.000000\n0.000000 5.380167 0.000000\n0.000000 2.855764 6.348365\nEu Mo O\n4 4 20\ndirect\n0.056403 0.636716 0.708577 Eu\n0.943597 0.363284 0.291423 Eu\n0.556403 0.363284 0.791423 Eu\n0.443597 0.636716 0.208577 Eu\n0.359329 0.912769 0.641094 Mo\n0.640671 0.087231 0.358906 Mo\n0.859329 0.087231 0.858906 Mo\n0.140671 0.912769 0.141094 Mo\n0.410436 0.503263 0.937796 O\n0.589564 0.496737 0.062204 O\n0.910436 0.496737 0.562204 O\n0.089564 0.503263 0.437796 O\n0.926845 0.997981 0.659259 O\n0.073155 0.002019 0.340741 O\n0.426845 0.002019 0.840741 O\n0.573155 0.997981 0.159259 O\n0.437187 0.713781 0.530044 O\n0.562813 0.286219 0.469956 O\n0.937187 0.286219 0.969956 O\n0.062813 0.713781 0.030044 O\n0.228591 0.796249 0.710536 O\n0.771409 0.203751 0.289464 O\n0.728591 0.203751 0.789464 O\n0.271409 0.796249 0.210536 O\n0.656143 0.768653 0.575465 O\n0.343857 0.231347 0.424535 O\n0.156143 0.231347 0.924535 O\n0.843857 0.768653 0.075465 O\n",
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],
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"density": 5.010066658189175,
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"volume": 434.71870346252547,
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"formula_full": "Eu4 Mo4 O20",
"formula_reduced": "EuMoO5",
"formula_anonymous": "ABC5",
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{
"id": "mp-5338",
"created_at": "2022-09-04T14:47:02.415014Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.351544 0.000000 0.000000\n0.000000 7.516500 0.000000\n0.000000 0.000000 12.076788\nZn Se O\n8 8 24\ndirect\n0.865928 0.391098 0.594977 Zn\n0.365928 0.608902 0.905023 Zn\n0.634072 0.891098 0.405023 Zn\n0.134072 0.108902 0.094977 Zn\n0.134072 0.608902 0.405023 Zn\n0.634072 0.391098 0.094977 Zn\n0.365928 0.108902 0.594977 Zn\n0.865928 0.891098 0.905023 Zn\n0.889211 0.962314 0.642933 Se\n0.389211 0.037686 0.857067 Se\n0.610789 0.462314 0.357067 Se\n0.110789 0.537686 0.142933 Se\n0.110789 0.037686 0.357067 Se\n0.610789 0.962314 0.142933 Se\n0.389211 0.537686 0.642933 Se\n0.889211 0.462314 0.857067 Se\n0.014913 0.656328 0.906420 O\n0.514913 0.343672 0.593580 O\n0.485087 0.156328 0.093580 O\n0.985087 0.843672 0.406420 O\n0.985087 0.343672 0.093580 O\n0.485087 0.656328 0.406420 O\n0.514913 0.843672 0.906420 O\n0.014913 0.156328 0.593580 O\n0.657811 0.472832 0.934619 O\n0.157811 0.527168 0.565381 O\n0.842189 0.972832 0.065381 O\n0.342189 0.027168 0.434619 O\n0.342189 0.527168 0.065381 O\n0.842189 0.472832 0.434619 O\n0.157811 0.027168 0.934619 O\n0.657811 0.972832 0.565381 O\n0.796821 0.034251 0.769007 O\n0.296821 0.965749 0.730993 O\n0.703179 0.534251 0.230993 O\n0.203179 0.465749 0.269007 O\n0.203179 0.965749 0.230993 O\n0.703179 0.034251 0.269007 O\n0.296821 0.465749 0.769007 O\n0.796821 0.534251 0.730993 O\n",
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"elements": [
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"density": 4.432244325961188,
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"volume": 576.5625308359911,
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"formula_full": "Zn8 Se8 O24",
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"spacegroup": 61
},
{
"id": "mp-1223300",
"created_at": "2022-09-04T14:47:08.968370Z",
"structure_string": "Mg2 U4 S2 O27\n1.0\n-4.239643 -7.099453 1.049765\n-4.239643 7.099453 1.049765\n-0.067336 0.000000 -8.862877\nMg U S O\n2 4 2 27\ndirect\n0.148433 0.148433 0.206770 Mg\n0.851567 0.851567 0.793230 Mg\n0.439526 0.894339 0.169164 U\n0.894339 0.439526 0.169164 U\n0.560474 0.105661 0.830836 U\n0.105661 0.560474 0.830836 U\n0.747637 0.252363 0.500000 S\n0.252363 0.747637 0.500000 S\n0.150989 0.640127 0.086674 O\n0.640127 0.150989 0.086674 O\n0.849011 0.359873 0.913326 O\n0.359873 0.849011 0.913326 O\n0.610714 0.610714 0.737213 O\n0.389286 0.389286 0.262787 O\n0.571322 0.776502 0.135307 O\n0.776502 0.571322 0.135307 O\n0.428678 0.223498 0.864693 O\n0.223498 0.428678 0.864693 O\n0.312317 0.021838 0.223163 O\n0.021838 0.312317 0.223163 O\n0.687683 0.978162 0.776837 O\n0.978162 0.687683 0.776837 O\n0.690702 0.072859 0.397134 O\n0.072859 0.690702 0.397134 O\n0.309298 0.927141 0.602866 O\n0.927141 0.309298 0.602866 O\n0.611869 0.239136 0.599005 O\n0.239136 0.611869 0.599005 O\n0.388131 0.760864 0.400995 O\n0.760864 0.388131 0.400995 O\n0.284641 0.284641 0.465349 O\n0.715359 0.715359 0.534651 O\n0.017204 0.017204 0.387978 O\n0.982796 0.982796 0.612022 O\n0.000000 0.000000 0.000000 O\n",
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"spacegroup": 12
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{
"id": "mp-1213505",
"created_at": "2022-09-04T14:47:13.241284Z",
"structure_string": "Er8 C4 O28\n1.0\n5.917227 0.000000 0.000000\n0.000000 6.382719 0.000000\n0.000000 1.528881 15.982015\nEr C O\n8 4 28\ndirect\n0.233133 0.925294 0.575861 Er\n0.766867 0.074706 0.424139 Er\n0.733133 0.074706 0.924139 Er\n0.266867 0.925294 0.075861 Er\n0.232618 0.897113 0.823353 Er\n0.767382 0.102887 0.176647 Er\n0.732618 0.102887 0.676647 Er\n0.267382 0.897113 0.323353 Er\n0.423007 0.426469 0.618133 C\n0.576993 0.573531 0.381867 C\n0.923007 0.573531 0.881867 C\n0.076993 0.426469 0.118133 C\n0.877692 0.923632 0.051968 O\n0.122308 0.076368 0.948032 O\n0.377692 0.076368 0.448032 O\n0.622308 0.923632 0.551968 O\n0.409116 0.865355 0.951115 O\n0.590884 0.134645 0.048885 O\n0.909116 0.134645 0.548885 O\n0.090884 0.865355 0.451115 O\n0.288787 0.575530 0.595006 O\n0.711213 0.424470 0.404994 O\n0.788787 0.424470 0.904994 O\n0.211213 0.575530 0.095006 O\n0.853786 0.768785 0.878525 O\n0.146214 0.231215 0.121475 O\n0.353786 0.231215 0.621475 O\n0.646214 0.768785 0.378525 O\n0.483367 0.852663 0.721238 O\n0.516633 0.147337 0.278762 O\n0.983367 0.147337 0.778762 O\n0.016633 0.852663 0.221238 O\n0.042523 0.892545 0.699760 O\n0.957477 0.107455 0.300240 O\n0.542523 0.107455 0.800240 O\n0.457477 0.892545 0.199760 O\n0.129210 0.547067 0.860069 O\n0.870790 0.452933 0.139931 O\n0.629210 0.452933 0.639931 O\n0.370790 0.547067 0.360069 O\n",
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{
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