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{
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{
"id": "mp-674480",
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"structure_string": "Cr14 Mo1 O24\n1.0\n5.125653 0.000000 0.000000\n2.539865 4.822514 0.000000\n2.547798 0.734206 16.758821\nCr Mo O\n14 1 24\ndirect\n0.700773 0.284068 0.831595 Cr\n0.426571 0.841981 0.790663 Cr\n0.437382 0.036784 0.588202 Cr\n0.187559 0.587860 0.537611 Cr\n0.059754 0.662655 0.713029 Cr\n0.189059 0.786868 0.338129 Cr\n0.810941 0.213132 0.661871 Cr\n0.940246 0.337345 0.286971 Cr\n0.812441 0.412140 0.462389 Cr\n0.910161 0.579901 0.090255 Cr\n0.562618 0.963216 0.411798 Cr\n0.573429 0.158019 0.209337 Cr\n0.299227 0.715932 0.168405 Cr\n0.089839 0.420099 0.909745 Cr\n0.500000 0.500000 0.000000 Mo\n0.708943 0.009251 0.762622 O\n0.234751 0.938771 0.689005 O\n0.104262 0.123286 0.853572 O\n0.386286 0.387644 0.638053 O\n0.262528 0.558326 0.812388 O\n0.463245 0.762107 0.512739 O\n0.778866 0.494952 0.735209 O\n0.986861 0.688100 0.437392 O\n0.862634 0.863369 0.612146 O\n0.137366 0.136631 0.387854 O\n0.013139 0.311900 0.562608 O\n0.221134 0.505048 0.264791 O\n0.536755 0.237893 0.487261 O\n0.737472 0.441674 0.187612 O\n0.613714 0.612356 0.361947 O\n0.895738 0.876714 0.146428 O\n0.765249 0.061229 0.310995 O\n0.911339 0.308902 0.015303 O\n0.291057 0.990749 0.237378 O\n0.506167 0.215995 0.937040 O\n0.351133 0.381365 0.108426 O\n0.648867 0.618635 0.891574 O\n0.493833 0.784005 0.062960 O\n0.088661 0.691098 0.984697 O\n",
"nsites": 39,
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"elements": [
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-Mo-O",
"density": 4.841762592166302,
"density_atomic": 0.09414525713404542,
"volume": 414.2534758226983,
"volume_molar": 6.396648055701401,
"formula_full": "Cr14 Mo1 O24",
"formula_reduced": "Cr14MoO24",
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"energy": -352.9260967799999,
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"updated_at": "2021-11-28T01:35:08.469000Z",
"spacegroup": 2
},
{
"id": "mp-1044615",
"created_at": "2022-09-04T14:42:03.396338Z",
"structure_string": "Cr13 Si2 Sb2 O28\n1.0\n5.567132 0.042509 1.358851\n1.774485 8.434335 0.434892\n0.113469 0.024037 11.677860\nCr Si Sb O\n13 2 2 28\ndirect\n0.935612 0.625740 0.691681 Cr\n0.655638 0.349359 0.133862 Cr\n0.372795 0.374392 0.691820 Cr\n0.062560 0.372650 0.308977 Cr\n0.347338 0.648751 0.865606 Cr\n0.284175 0.998794 0.432276 Cr\n0.209566 0.648686 0.133816 Cr\n0.001594 0.999057 0.000278 Cr\n0.426910 0.999159 0.147837 Cr\n0.792139 0.349502 0.867434 Cr\n0.625596 0.623840 0.307813 Cr\n0.574618 0.999392 0.852549 Cr\n0.716726 0.999330 0.568148 Cr\n0.249532 0.319719 0.999410 Si\n0.754011 0.678862 0.001048 Si\n0.850694 0.998535 0.298395 Sb\n0.150621 0.999485 0.702049 Sb\n0.739429 0.392783 0.280516 O\n0.150210 0.368203 0.429364 O\n0.959330 0.347583 0.998712 O\n0.346562 0.127499 0.000138 O\n0.849799 0.630754 0.570781 O\n0.258375 0.605291 0.720316 O\n0.006059 0.103702 0.567241 O\n0.994889 0.894427 0.433291 O\n0.656173 0.870995 0.000283 O\n0.161178 0.882106 0.136019 O\n0.287083 0.397169 0.118699 O\n0.979517 0.606583 0.277788 O\n0.428489 0.894479 0.567341 O\n0.705267 0.114634 0.136441 O\n0.593983 0.602208 0.120417 O\n0.044240 0.650981 0.001905 O\n0.297129 0.883640 0.863820 O\n0.841146 0.116078 0.864515 O\n0.572657 0.103575 0.432955 O\n0.168889 0.126360 0.282037 O\n0.830515 0.872122 0.718360 O\n0.408985 0.396155 0.879825 O\n0.453184 0.126169 0.718300 O\n0.578248 0.365916 0.570038 O\n0.715745 0.601161 0.882048 O\n0.546418 0.872502 0.281999 O\n0.018604 0.391618 0.722010 O\n0.418799 0.633982 0.429347 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Cr",
"Si",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Si",
"density": 4.328408718531154,
"density_atomic": 0.08239417908222366,
"volume": 546.1550864545071,
"volume_molar": 7.308939572042247,
"formula_full": "Cr13 Si2 Sb2 O28",
"formula_reduced": "Cr13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -374.2333279400001,
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"energy_uncorrected": -329.01032794,
"band_gap": 0.1865999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.947000Z",
"spacegroup": 12
},
{
"id": "mp-505626",
"created_at": "2022-09-04T14:40:22.790728Z",
"structure_string": "Cr12 P7\n1.0\n4.509087 -7.809967 0.000000\n4.509087 7.809967 0.000000\n0.000000 0.000000 3.215079\nCr P\n12 7\ndirect\n0.375903 0.507885 0.000000 Cr\n0.131982 0.624097 0.000000 Cr\n0.492115 0.868018 0.000000 Cr\n0.015743 0.264460 0.000000 Cr\n0.248717 0.984257 0.000000 Cr\n0.735540 0.751283 0.000000 Cr\n0.509330 0.140265 0.500000 Cr\n0.630935 0.490670 0.500000 Cr\n0.859735 0.369065 0.500000 Cr\n0.793838 0.016581 0.500000 Cr\n0.222743 0.206162 0.500000 Cr\n0.983419 0.777257 0.500000 Cr\n0.000000 0.000000 0.000000 P\n0.448777 0.289016 0.000000 P\n0.840239 0.551223 0.000000 P\n0.710984 0.159761 0.000000 P\n0.169095 0.457497 0.500000 P\n0.288401 0.830905 0.500000 P\n0.542503 0.711599 0.500000 P\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Cr",
"P"
],
"chemical_system": "Cr-P",
"density": 6.165475916710124,
"density_atomic": 0.08390621738172316,
"volume": 226.44329100859537,
"volume_molar": 7.177228276902125,
"formula_full": "Cr12 P7",
"formula_reduced": "Cr12P7",
"formula_anonymous": "A7B12",
"energy": -161.32370587,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.970000Z",
"spacegroup": 174
},
{
"id": "mp-1226165",
"created_at": "2022-09-04T14:44:14.895812Z",
"structure_string": "Cr12 Ga2 Co3 S24\n1.0\n-3.502458 3.502458 14.815439\n3.502458 -3.502458 14.815439\n3.502458 3.502458 -14.815439\nCr Ga Co S\n12 2 3 24\ndirect\n0.375893 0.119357 0.743463 Cr\n0.709356 0.459186 0.749830 Cr\n0.042924 0.778916 0.735992 Cr\n0.042924 0.306932 0.264008 Cr\n0.375893 0.632430 0.256537 Cr\n0.709356 0.959527 0.250170 Cr\n0.880643 0.624107 0.256537 Cr\n0.221084 0.957076 0.264008 Cr\n0.540814 0.290644 0.250170 Cr\n0.367570 0.624107 0.743463 Cr\n0.693068 0.957076 0.735992 Cr\n0.040473 0.290644 0.749830 Cr\n0.917598 0.417598 0.500000 Ga\n0.582402 0.082402 0.500000 Ga\n0.832313 0.832313 0.000000 Co\n0.167687 0.167687 0.000000 Co\n0.250000 0.750000 0.500000 Co\n0.455050 0.721357 0.266306 S\n0.789314 0.054366 0.265052 S\n0.123309 0.385720 0.262412 S\n0.455050 0.188744 0.733694 S\n0.789314 0.524261 0.734948 S\n0.123309 0.860897 0.737588 S\n0.278643 0.544950 0.733694 S\n0.614280 0.876691 0.737588 S\n0.945634 0.210686 0.734948 S\n0.811256 0.544950 0.266306 S\n0.139103 0.876691 0.262412 S\n0.475739 0.210686 0.265052 S\n0.961707 0.192128 0.230421 S\n0.293659 0.529742 0.236084 S\n0.628202 0.858526 0.230324 S\n0.961707 0.731287 0.769579 S\n0.293659 0.057575 0.763916 S\n0.628202 0.397878 0.769676 S\n0.141474 0.371798 0.769676 S\n0.470258 0.706341 0.763916 S\n0.807872 0.038293 0.769579 S\n0.602122 0.371798 0.230324 S\n0.942425 0.706341 0.236084 S\n0.268713 0.038293 0.230421 S\n",
"nsites": 41,
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"elements": [
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"Ga",
"Co",
"S"
],
"chemical_system": "Co-Cr-Ga-S",
"density": 3.9053822953224886,
"density_atomic": 0.0563979695181991,
"volume": 726.9765268192799,
"volume_molar": 10.677938960296633,
"formula_full": "Cr12 Ga2 Co3 S24",
"formula_reduced": "Cr12Ga2(CoS8)3",
"formula_anonymous": "A2B3C12D24",
"energy": -280.37708637000003,
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"energy_uncorrected": -268.30508637,
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"updated_at": "2021-11-28T01:36:37.953000Z",
"spacegroup": 119
},
{
"id": "mp-1178459",
"created_at": "2022-09-04T14:41:45.152451Z",
"structure_string": "Cr12 Fe7 O48\n1.0\n5.072905 -0.008380 0.030903\n-0.017695 10.324658 0.020223\n0.108380 0.033830 17.694711\nCr Fe O\n12 7 48\ndirect\n0.236155 0.746257 0.943589 Cr\n0.232684 0.031138 0.653893 Cr\n0.232076 0.468821 0.652904 Cr\n0.287818 0.526681 0.152441 Cr\n0.290925 0.975865 0.156961 Cr\n0.290086 0.250563 0.444527 Cr\n0.716125 0.749949 0.560693 Cr\n0.715207 0.474582 0.843970 Cr\n0.714099 0.028874 0.846721 Cr\n0.758915 0.531084 0.343111 Cr\n0.760514 0.969559 0.344446 Cr\n0.764235 0.246933 0.056013 Cr\n0.233010 0.752292 0.295181 Fe\n0.229842 0.066775 0.975990 Fe\n0.407874 0.752028 0.750759 Fe\n0.592715 0.250047 0.246949 Fe\n0.761227 0.067369 0.527332 Fe\n0.762496 0.433815 0.526759 Fe\n0.767793 0.567334 0.021753 Fe\n0.042827 0.230992 0.004583 O\n0.037570 0.615396 0.356218 O\n0.038942 0.885784 0.358954 O\n0.134297 0.629576 0.210475 O\n0.111399 0.873745 0.214125 O\n0.101124 0.124390 0.465530 O\n0.101582 0.376244 0.465133 O\n0.110517 0.008725 0.080467 O\n0.078059 0.497629 0.082818 O\n0.187892 0.745418 0.849886 O\n0.188007 0.609870 0.700290 O\n0.187131 0.889397 0.701105 O\n0.364699 0.113949 0.204519 O\n0.365251 0.390514 0.198781 O\n0.372427 0.250761 0.353515 O\n0.434270 0.492068 0.578293 O\n0.434950 0.008649 0.579301 O\n0.381063 0.884232 0.966961 O\n0.440885 0.627457 0.965829 O\n0.377110 0.128928 0.709341 O\n0.378874 0.371252 0.708407 O\n0.444393 0.106091 0.882535 O\n0.457667 0.389041 0.870260 O\n0.465181 0.749610 0.506669 O\n0.573693 0.250447 0.502675 O\n0.559010 0.600143 0.118247 O\n0.552969 0.901671 0.131448 O\n0.546180 0.625303 0.299518 O\n0.546490 0.875135 0.300832 O\n0.558008 0.129680 0.033395 O\n0.619240 0.385094 0.033003 O\n0.625074 0.010045 0.426987 O\n0.626030 0.490136 0.426264 O\n0.625576 0.750346 0.653253 O\n0.627512 0.610806 0.796450 O\n0.628257 0.891631 0.800762 O\n0.811384 0.106168 0.294756 O\n0.807567 0.394856 0.293064 O\n0.810254 0.244981 0.150497 O\n0.896843 0.509460 0.921330 O\n0.923576 0.999655 0.918533 O\n0.896834 0.616218 0.540211 O\n0.895973 0.884703 0.539860 O\n0.864413 0.124421 0.788744 O\n0.894525 0.379173 0.790101 O\n0.949014 0.101759 0.621241 O\n0.948521 0.396838 0.620842 O\n0.958371 0.730050 0.996469 O\n",
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"elements": [
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],
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"density": 3.1945119767949475,
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"volume": 926.7376346304848,
"volume_molar": 8.329767885573478,
"formula_full": "Cr12 Fe7 O48",
"formula_reduced": "Cr12Fe7O48",
"formula_anonymous": "A7B12C48",
"energy": -513.6439407,
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"updated_at": "2021-11-28T01:35:40.118000Z",
"spacegroup": 1
},
{
"id": "mp-773201",
"created_at": "2022-09-04T14:41:02.706032Z",
"structure_string": "Cr12 Fe7 O48\n1.0\n4.976966 0.003352 -0.006916\n0.007511 10.382221 0.009399\n-0.023801 0.015269 17.265607\nCr Fe O\n12 7 48\ndirect\n0.222182 0.750856 0.947392 Cr\n0.202315 0.016167 0.655404 Cr\n0.202663 0.476602 0.650543 Cr\n0.271532 0.525221 0.151096 Cr\n0.277407 0.974028 0.155587 Cr\n0.271618 0.253070 0.446908 Cr\n0.728050 0.752753 0.552560 Cr\n0.725070 0.023100 0.844588 Cr\n0.732753 0.485205 0.844414 Cr\n0.790625 0.524119 0.345071 Cr\n0.792239 0.975827 0.349465 Cr\n0.780928 0.243993 0.055887 Cr\n0.095260 0.254964 0.257071 Fe\n0.247202 0.083793 0.968004 Fe\n0.256883 0.937827 0.477437 Fe\n0.739609 0.437395 0.520977 Fe\n0.737600 0.556940 0.025716 Fe\n0.752072 0.914684 0.032437 Fe\n0.901147 0.746529 0.741075 Fe\n0.050433 0.234460 0.995813 O\n0.048685 0.606262 0.370012 O\n0.078227 0.897580 0.387759 O\n0.129208 0.626062 0.206419 O\n0.107926 0.880284 0.209228 O\n0.113953 0.115333 0.468203 O\n0.055804 0.370934 0.465610 O\n0.082788 0.000129 0.071997 O\n0.059281 0.502587 0.075084 O\n0.140817 0.748403 0.856096 O\n0.117521 0.616780 0.698984 O\n0.114852 0.874456 0.705747 O\n0.323281 0.112762 0.200957 O\n0.313547 0.384277 0.197528 O\n0.333597 0.254147 0.351730 O\n0.389960 0.983589 0.571365 O\n0.418260 0.506126 0.578804 O\n0.408422 0.886421 0.968623 O\n0.428823 0.630179 0.969225 O\n0.404802 0.098410 0.707816 O\n0.350998 0.378651 0.707084 O\n0.435740 0.098599 0.875359 O\n0.451412 0.417414 0.862384 O\n0.453551 0.771702 0.496290 O\n0.547579 0.272851 0.503717 O\n0.569529 0.595640 0.116030 O\n0.564903 0.896559 0.124447 O\n0.593229 0.609994 0.292696 O\n0.644052 0.879829 0.291539 O\n0.577128 0.113694 0.033961 O\n0.603642 0.374233 0.034570 O\n0.575872 0.004813 0.422071 O\n0.602529 0.488505 0.429943 O\n0.660950 0.755033 0.647716 O\n0.691560 0.628673 0.790530 O\n0.689101 0.881222 0.799260 O\n0.878906 0.111902 0.302415 O\n0.875890 0.385373 0.296329 O\n0.872179 0.242554 0.147179 O\n0.892546 0.520607 0.933017 O\n0.910639 0.993986 0.929391 O\n0.885183 0.614159 0.533010 O\n0.944378 0.870848 0.534132 O\n0.904767 0.118301 0.794788 O\n0.923010 0.387303 0.798910 O\n0.948512 0.101690 0.631152 O\n0.921109 0.398730 0.612419 O\n0.938577 0.753496 0.007575 O\n",
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"volume": 892.1449106980771,
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"formula_full": "Cr12 Fe7 O48",
"formula_reduced": "Cr12Fe7O48",
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"energy": -511.44907043,
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"spacegroup": 1
},
{
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