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{
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"results": [
{
"id": "mp-23556",
"created_at": "2022-09-04T14:45:24.734599Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n-2.549905 2.549905 13.225606\n2.549905 -2.549905 13.225606\n2.549905 2.549905 -13.225606\nRb Mn Cl\n3 2 7\ndirect\n0.183085 0.183085 0.000000 Rb\n0.816915 0.816915 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.401616 0.401616 0.000000 Mn\n0.598384 0.598384 0.000000 Mn\n0.404037 0.904037 0.500000 Cl\n0.904037 0.404037 0.500000 Cl\n0.595963 0.095963 0.500000 Cl\n0.095963 0.595963 0.500000 Cl\n0.692787 0.692787 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.307213 0.307213 0.000000 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.9662818835679072,
"density_atomic": 0.034886521860253504,
"volume": 343.9723813130164,
"volume_molar": 17.262084148494818,
"formula_full": "Rb3 Mn2 Cl7",
"formula_reduced": "Rb3Mn2Cl7",
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"energy": -56.983000700000005,
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"spacegroup": 139
},
{
"id": "mp-1174519",
"created_at": "2022-09-04T14:41:10.548427Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.875389 5.129162 0.000000\n-2.875389 5.129162 0.000000\n0.000000 1.872414 4.814339\nLi Mn O\n5 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.747228 0.747228 0.507404 Li\n0.252772 0.252772 0.492596 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.252942 0.747058 0.500000 Mn\n0.747058 0.252942 0.500000 Mn\n0.347410 0.866776 0.742309 O\n0.866776 0.347410 0.742309 O\n0.615438 0.615438 0.281343 O\n0.119140 0.119140 0.277112 O\n0.652590 0.133224 0.257691 O\n0.133224 0.652590 0.257691 O\n0.880860 0.880860 0.722888 O\n0.384562 0.384562 0.718657 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.829743823610138,
"density_atomic": 0.11267051935783405,
"volume": 142.00697832220928,
"volume_molar": 5.344912577241331,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.83354019,
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"updated_at": "2021-11-28T01:35:12.250000Z",
"spacegroup": 12
},
{
"id": "mp-540421",
"created_at": "2022-09-04T14:40:34.756049Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n5.378150 0.000000 0.000000\n0.669726 6.257069 0.000000\n0.435759 2.808431 8.290325\nLi Mn P O\n4 2 4 14\ndirect\n0.721826 0.062693 0.851845 Li\n0.278174 0.937307 0.148155 Li\n0.246142 0.805678 0.537120 Li\n0.753858 0.194322 0.462880 Li\n0.227205 0.426977 0.269037 Mn\n0.772795 0.573023 0.730963 Mn\n0.782586 0.188098 0.136939 P\n0.693244 0.734369 0.344577 P\n0.217414 0.811902 0.863061 P\n0.306756 0.265631 0.655423 P\n0.589867 0.295514 0.649686 O\n0.410133 0.704486 0.350314 O\n0.761610 0.833573 0.474306 O\n0.275986 0.074728 0.836651 O\n0.049268 0.169400 0.199335 O\n0.415930 0.727021 0.762196 O\n0.584070 0.272979 0.237804 O\n0.724014 0.925272 0.163349 O\n0.864167 0.529151 0.340687 O\n0.762664 0.291580 0.954527 O\n0.135833 0.470849 0.659313 O\n0.237336 0.708420 0.045473 O\n0.238390 0.166427 0.525694 O\n0.950732 0.830600 0.800665 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8899267685257195,
"density_atomic": 0.08602720845665038,
"volume": 278.98150399816524,
"volume_molar": 7.000274527139391,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.04142000000002,
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"energy_above_hull": null,
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"energy_uncorrected": -167.08742,
"band_gap": 4.1701,
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"updated_at": "2021-11-28T01:35:01.035000Z",
"spacegroup": 2
},
{
"id": "mp-1567719",
"created_at": "2022-09-04T14:47:00.621486Z",
"structure_string": "Fe2 Mo4 H14 O22\n1.0\n-0.175114 -5.849151 0.416677\n-5.098110 -2.641220 -5.388582\n10.724966 0.700517 -5.553755\nFe Mo H O\n2 4 14 22\ndirect\n0.257648 0.485331 0.237940 Fe\n0.758090 0.485476 0.738153 Fe\n0.631788 0.783367 0.283009 Mo\n0.131798 0.783382 0.782794 Mo\n0.877654 0.206339 0.211074 Mo\n0.377793 0.206331 0.711063 Mo\n0.659437 0.350503 0.895250 H\n0.159028 0.350506 0.395155 H\n0.941769 0.294282 0.899236 H\n0.441418 0.294653 0.399421 H\n0.346088 0.633922 0.086732 H\n0.846173 0.633785 0.586660 H\n0.080360 0.729074 0.116051 H\n0.580509 0.729081 0.616058 H\n0.816791 0.022359 0.464586 H\n0.316402 0.022683 0.964510 H\n0.480259 0.135404 0.065840 H\n0.980757 0.135233 0.565947 H\n0.502495 0.917142 0.061668 H\n0.003277 0.916798 0.561575 H\n0.799158 0.395285 0.890123 O\n0.298643 0.395279 0.389921 O\n0.200025 0.604060 0.098402 O\n0.700072 0.604013 0.598404 O\n0.089805 0.008471 0.878110 O\n0.591081 0.007811 0.378949 O\n0.957382 0.964591 0.158674 O\n0.457960 0.964551 0.658703 O\n0.473714 0.011732 0.012068 O\n0.974272 0.011561 0.512170 O\n0.445295 0.662864 0.319140 O\n0.945354 0.663088 0.819262 O\n0.942938 0.655250 0.296197 O\n0.443047 0.655320 0.796295 O\n0.581474 0.297948 0.658006 O\n0.081467 0.297839 0.157979 O\n0.056425 0.299051 0.666806 O\n0.556325 0.299082 0.166814 O\n0.549199 0.790688 0.136913 O\n0.049863 0.789625 0.636539 O\n0.413503 0.265139 0.861922 O\n0.913464 0.265098 0.361882 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Fe",
"Mo",
"H",
"O"
],
"chemical_system": "Fe-H-Mo-O",
"density": 2.8011416889309784,
"density_atomic": 0.08223483239419338,
"volume": 510.73248132461237,
"volume_molar": 7.323102126764017,
"formula_full": "Fe2 Mo4 H14 O22",
"formula_reduced": "FeMo2H7O11",
"formula_anonymous": "AB2C7D11",
"energy": -281.43312665,
"energy_per_atom": -6.700788729761905,
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"updated_at": "2021-11-28T01:37:45.260000Z",
"spacegroup": 1
},
{
"id": "mp-1221032",
"created_at": "2022-09-04T14:41:34.702792Z",
"structure_string": "Na2 Nb2 Fe2 P6 O24\n1.0\n7.898476 -4.363167 0.000000\n7.898476 4.363167 0.000000\n5.488235 0.000000 7.162571\nNa Nb Fe P O\n2 2 2 6 24\ndirect\n0.621553 0.621553 0.621553 Na\n0.121553 0.121553 0.121553 Na\n0.973113 0.973113 0.973113 Nb\n0.473113 0.473113 0.473113 Nb\n0.762783 0.762783 0.762783 Fe\n0.262783 0.262783 0.262783 Fe\n0.076172 0.371466 0.648459 P\n0.648459 0.076172 0.371466 P\n0.371466 0.648459 0.076172 P\n0.148459 0.871466 0.576172 P\n0.576171 0.148459 0.871466 P\n0.871466 0.576172 0.148459 P\n0.109249 0.335132 0.485927 O\n0.485927 0.109249 0.335132 O\n0.335132 0.485927 0.109249 O\n0.985927 0.835132 0.609249 O\n0.609249 0.985927 0.835132 O\n0.835132 0.609249 0.985927 O\n0.898116 0.537024 0.681897 O\n0.681897 0.898116 0.537024 O\n0.537024 0.681897 0.898116 O\n0.181897 0.037024 0.398116 O\n0.398116 0.181897 0.037024 O\n0.037024 0.398116 0.181897 O\n0.058504 0.193357 0.831216 O\n0.831216 0.058504 0.193357 O\n0.193357 0.831216 0.058504 O\n0.331216 0.693357 0.558504 O\n0.558504 0.331216 0.693357 O\n0.693357 0.558504 0.331216 O\n0.249361 0.397497 0.620535 O\n0.620535 0.249361 0.397497 O\n0.397497 0.620535 0.249361 O\n0.120535 0.897497 0.749361 O\n0.749361 0.120535 0.897497 O\n0.897497 0.749361 0.120535 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
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"density": 3.0720159033638876,
"density_atomic": 0.07292197565132102,
"volume": 493.6783415212892,
"volume_molar": 8.258334618901545,
"formula_full": "Na2 Nb2 Fe2 P6 O24",
"formula_reduced": "NaNbFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -287.22696914,
"energy_per_atom": -7.978526920555556,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.383000Z",
"spacegroup": 161
},
{
"id": "mp-36520",
"created_at": "2022-09-04T14:40:40.987000Z",
"structure_string": "Cs2 Cr2 I4\n1.0\n4.374746 -6.829936 0.000000\n4.374746 6.829936 0.000000\n0.000000 0.000000 6.514956\nCs Cr I\n2 2 4\ndirect\n0.340407 0.659593 0.750000 Cs\n0.659593 0.340407 0.250000 Cs\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.141250 0.329771 0.250000 I\n0.670229 0.858750 0.250000 I\n0.329771 0.141250 0.750000 I\n0.858750 0.670229 0.750000 I\n",
"nsites": 8,
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"elements": [
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"Cr",
"I"
],
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"density": 3.7423651003741014,
"density_atomic": 0.020548448084701652,
"volume": 389.32380523451843,
"volume_molar": 29.307034454263686,
"formula_full": "Cs2 Cr2 I4",
"formula_reduced": "CsCrI2",
"formula_anonymous": "ABC2",
"energy": -33.19682172,
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"spacegroup": 63
},
{
"id": "mp-1173168",
"created_at": "2022-09-04T14:41:56.491064Z",
"structure_string": "Sr5 La5 Ta5 Ni5 O30\n1.0\n2.833018 14.820955 0.000000\n-2.833018 14.820955 0.000000\n0.000000 2.162206 7.716071\nSr La Ta Ni O\n5 5 5 5 30\ndirect\n0.501987 0.501987 0.256712 Sr\n0.899142 0.899142 0.840949 Sr\n0.303704 0.303704 0.449076 Sr\n0.895379 0.895379 0.361521 Sr\n0.503188 0.503188 0.740956 Sr\n0.697728 0.697728 0.045128 La\n0.299400 0.299400 0.945329 La\n0.105569 0.105569 0.656702 La\n0.691156 0.691156 0.576343 La\n0.099822 0.099822 0.147986 La\n0.999989 0.999989 0.002952 Ta\n0.999747 0.999747 0.499855 Ta\n0.397613 0.397613 0.105264 Ta\n0.799480 0.799480 0.700425 Ta\n0.202274 0.202274 0.302891 Ta\n0.400954 0.400954 0.599532 Ni\n0.798828 0.798828 0.198416 Ni\n0.200482 0.200482 0.801550 Ni\n0.600195 0.600195 0.400359 Ni\n0.599754 0.599754 0.900375 Ni\n0.706593 0.199352 0.580206 O\n0.984030 0.984030 0.262393 O\n0.015706 0.015706 0.734977 O\n0.199352 0.706593 0.580206 O\n0.199928 0.701561 0.009214 O\n0.104988 0.597159 0.182821 O\n0.384903 0.384903 0.871412 O\n0.413590 0.413590 0.326803 O\n0.701561 0.199928 0.009214 O\n0.597159 0.104988 0.182821 O\n0.599548 0.095357 0.620696 O\n0.504223 0.996303 0.803544 O\n0.781231 0.781231 0.478398 O\n0.813906 0.813906 0.930567 O\n0.095357 0.599548 0.620696 O\n0.996303 0.504223 0.803544 O\n0.909229 0.396556 0.397654 O\n0.005054 0.492784 0.192306 O\n0.180957 0.180957 0.079219 O\n0.218047 0.218047 0.523059 O\n0.492784 0.005054 0.192306 O\n0.396556 0.909229 0.397654 O\n0.395238 0.905675 0.799894 O\n0.285550 0.810832 0.994839 O\n0.586738 0.586738 0.662168 O\n0.618555 0.618555 0.132570 O\n0.905675 0.395238 0.799894 O\n0.810832 0.285550 0.994839 O\n0.814903 0.285111 0.401883 O\n0.285111 0.814903 0.401883 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 7.203270808180072,
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"volume": 647.9652766336616,
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"formula_full": "Sr5 La5 Ta5 Ni5 O30",
"formula_reduced": "SrLaTaNiO6",
"formula_anonymous": "ABCDE6",
"energy": -425.97549105,
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"spacegroup": 8
},
{
"id": "mp-1174277",
"created_at": "2022-09-04T14:44:15.331396Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.444873 12.068603 0.000000\n-1.444873 12.068603 0.000000\n0.000000 0.283134 5.155662\nLi Mn Co O\n6 2 2 10\ndirect\n0.494395 0.494395 0.496920 Li\n0.097308 0.097308 0.307168 Li\n0.703615 0.703615 0.102005 Li\n0.305904 0.305904 0.887093 Li\n0.896335 0.896335 0.701123 Li\n0.400911 0.400911 0.205098 Li\n0.997558 0.997558 0.018573 Mn\n0.200129 0.200129 0.592155 Mn\n0.599387 0.599387 0.805268 Co\n0.808729 0.808729 0.367063 Co\n0.457500 0.457500 0.865807 O\n0.052822 0.052822 0.690160 O\n0.654345 0.654345 0.455992 O\n0.247353 0.247353 0.288029 O\n0.845616 0.845616 0.059051 O\n0.546480 0.546480 0.144607 O\n0.148175 0.148175 0.913040 O\n0.741643 0.741643 0.735399 O\n0.346720 0.346720 0.544990 O\n0.955074 0.955074 0.320458 O\n",
"nsites": 20,
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"volume": 179.80472917771598,
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"formula_full": "Li6 Mn2 Co2 O10",
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"energy": -131.84620393,
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{
"id": "mp-1203284",
"created_at": "2022-09-04T14:47:18.787121Z",
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"formula_full": "Na4 Mo4 As6 O32",
"formula_reduced": "Na2Mo2As3O16",
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"updated_at": "2021-11-28T01:38:00.011000Z",
"spacegroup": 2
},
{
"id": "mp-1044282",
"created_at": "2022-09-04T14:45:38.607387Z",
"structure_string": "Mg2 Ti2 Fe2 P6 O24\n1.0\n7.334917 -4.310679 0.000000\n7.334917 4.310679 0.000000\n4.801562 0.000000 7.023387\nMg Ti Fe P O\n2 2 2 6 24\ndirect\n0.002019 0.002019 0.002019 Mg\n0.502019 0.502019 0.502019 Mg\n0.855538 0.855538 0.855538 Ti\n0.355538 0.355538 0.355538 Ti\n0.644620 0.644620 0.644620 Fe\n0.144620 0.144620 0.144620 Fe\n0.953976 0.544620 0.249130 P\n0.544620 0.249130 0.953976 P\n0.249130 0.953976 0.544620 P\n0.749130 0.044620 0.453976 P\n0.453976 0.749130 0.044620 P\n0.044620 0.453976 0.749130 P\n0.889344 0.496632 0.680592 O\n0.680592 0.889344 0.496632 O\n0.946117 0.741706 0.087999 O\n0.496632 0.680592 0.889344 O\n0.996632 0.389344 0.180592 O\n0.758784 0.559957 0.408471 O\n0.741706 0.087999 0.946117 O\n0.559957 0.408471 0.758784 O\n0.814314 0.996207 0.619977 O\n0.408471 0.758784 0.559957 O\n0.908471 0.059957 0.258784 O\n0.619977 0.814314 0.996207 O\n0.389344 0.180592 0.996632 O\n0.087999 0.946117 0.741706 O\n0.587999 0.241706 0.446117 O\n0.180592 0.996632 0.389344 O\n0.446117 0.587999 0.241706 O\n0.258784 0.908471 0.059957 O\n0.241706 0.446117 0.587999 O\n0.996207 0.619977 0.814314 O\n0.496207 0.314314 0.119977 O\n0.059957 0.258784 0.908471 O\n0.314314 0.119977 0.496207 O\n0.119977 0.496207 0.314314 O\n",
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"elements": [
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"volume": 444.13753994207286,
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"formula_full": "Mg2 Ti2 Fe2 P6 O24",
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"updated_at": "2021-11-28T01:37:03.283000Z",
"spacegroup": 161
},
{
"id": "mp-777488",
"created_at": "2022-09-04T14:40:18.807688Z",
"structure_string": "Li6 Fe2 F12\n1.0\n5.230156 0.000000 0.000000\n0.000000 5.160527 0.000000\n0.000000 5.125308 7.713985\nLi Fe F\n6 2 12\ndirect\n0.532794 0.740972 0.264335 Li\n0.000000 0.500000 0.500000 Li\n0.467206 0.259028 0.735665 Li\n0.032794 0.259028 0.235665 Li\n0.967206 0.740972 0.764335 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.088765 0.103877 0.766231 F\n0.314830 0.755899 0.084021 F\n0.326813 0.380360 0.443994 F\n0.826813 0.619640 0.056006 F\n0.814830 0.244101 0.415979 F\n0.588765 0.896123 0.733769 F\n0.411235 0.103877 0.266231 F\n0.185170 0.755899 0.584021 F\n0.173187 0.380360 0.943994 F\n0.673187 0.619640 0.556006 F\n0.685170 0.244101 0.915979 F\n0.911235 0.896123 0.233769 F\n",
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"density": 3.0412182889524324,
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"volume": 208.2032418441446,
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"formula_full": "Li6 Fe2 F12",
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"updated_at": "2021-11-28T01:34:55.137000Z",
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{
"id": "mp-8717",
"created_at": "2022-09-04T14:39:24.545598Z",
"structure_string": "Rb4 Mn2 Se4\n1.0\n-3.351739 3.687963 6.947997\n3.351739 -3.687963 6.947997\n3.351739 3.687963 -6.947997\nRb Mn Se\n4 2 4\ndirect\n0.813675 0.646275 0.167400 Rb\n0.186325 0.353725 0.832600 Rb\n0.521125 0.853725 0.667400 Rb\n0.478875 0.146275 0.332600 Rb\n0.000000 0.750000 0.750000 Mn\n0.000000 0.250000 0.250000 Mn\n0.286392 0.600885 0.685507 Se\n0.084622 0.899115 0.185507 Se\n0.915378 0.100885 0.814493 Se\n0.713608 0.399115 0.314493 Se\n",
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],
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"density": 3.71022724961475,
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"volume": 343.53924876245026,
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"formula_full": "Rb4 Mn2 Se4",
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]
}