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{
"id": "mp-5401",
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"structure_string": "Sr8 B8 O20\n1.0\n5.392329 0.000000 0.000000\n0.000000 7.830061 0.000000\n0.000000 0.425950 12.047364\nSr B O\n8 8 20\ndirect\n0.946695 0.117208 0.133031 Sr\n0.446695 0.882792 0.366969 Sr\n0.053305 0.882792 0.866969 Sr\n0.553305 0.117208 0.633031 Sr\n0.909034 0.622547 0.160634 Sr\n0.409034 0.377453 0.339366 Sr\n0.090966 0.377453 0.839366 Sr\n0.590966 0.622547 0.660634 Sr\n0.450489 0.836989 0.084335 B\n0.950489 0.163011 0.415665 B\n0.549511 0.163011 0.915665 B\n0.049511 0.836989 0.584335 B\n0.571597 0.660205 0.904301 B\n0.071597 0.339795 0.595699 B\n0.428403 0.339795 0.095699 B\n0.928403 0.660205 0.404301 B\n0.850667 0.355422 0.649063 O\n0.350667 0.644578 0.850937 O\n0.149333 0.644578 0.350937 O\n0.649333 0.355422 0.149063 O\n0.790492 0.610331 0.857612 O\n0.290492 0.389669 0.642388 O\n0.209508 0.389669 0.142388 O\n0.709508 0.610331 0.357612 O\n0.909241 0.898679 0.668959 O\n0.409241 0.101321 0.831041 O\n0.090759 0.101321 0.331041 O\n0.590759 0.898679 0.168959 O\n0.300486 0.853370 0.571379 O\n0.800486 0.146630 0.928621 O\n0.699514 0.146630 0.428621 O\n0.199514 0.853370 0.071379 O\n0.900013 0.742010 0.507743 O\n0.400013 0.257990 0.992257 O\n0.099987 0.257990 0.492257 O\n0.599987 0.742010 0.007743 O\n",
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{
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"structure_string": "Pr2 Ta6 O18\n1.0\n7.639208 0.000000 0.000000\n0.000000 5.472630 0.000000\n0.000000 0.356035 8.294592\nPr Ta O\n2 6 18\ndirect\n0.250000 0.965439 0.434193 Pr\n0.750000 0.034561 0.565807 Pr\n0.493313 0.526425 0.698585 Ta\n0.006687 0.526425 0.698585 Ta\n0.993313 0.473575 0.301415 Ta\n0.000000 0.000000 0.000000 Ta\n0.506687 0.473575 0.301415 Ta\n0.500000 0.000000 0.000000 Ta\n0.954861 0.682869 0.122324 O\n0.045139 0.317131 0.877676 O\n0.053647 0.155243 0.212792 O\n0.750000 0.357210 0.338324 O\n0.036664 0.266300 0.532917 O\n0.446353 0.155243 0.212792 O\n0.545139 0.682869 0.122324 O\n0.536664 0.733700 0.467083 O\n0.750000 0.079245 0.015550 O\n0.946353 0.844757 0.787208 O\n0.750000 0.444113 0.687673 O\n0.553647 0.844757 0.787208 O\n0.250000 0.555887 0.312327 O\n0.454861 0.317131 0.877676 O\n0.963336 0.733700 0.467083 O\n0.463336 0.266300 0.532917 O\n0.250000 0.642790 0.661676 O\n0.250000 0.920755 0.984450 O\n",
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"formula_full": "Pr2 Ta6 O18",
"formula_reduced": "PrTa3O9",
"formula_anonymous": "AB3C9",
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"updated_at": "2021-11-28T01:34:58.521000Z",
"spacegroup": 11
},
{
"id": "mp-1101431",
"created_at": "2022-09-04T14:40:18.841967Z",
"structure_string": "Rb1 Li1 Mn3 O4\n1.0\n1.798847 5.966127 0.000000\n-1.798847 5.966127 0.000000\n0.000000 5.765322 6.133657\nRb Li Mn O\n1 1 3 4\ndirect\n0.008835 0.008835 0.996055 Rb\n0.818546 0.818546 0.809674 Li\n0.199811 0.199811 0.156788 Mn\n0.367787 0.367787 0.467902 Mn\n0.621193 0.621193 0.556862 Mn\n0.228522 0.228522 0.375972 O\n0.598433 0.598433 0.183197 O\n0.391654 0.391654 0.822537 O\n0.765217 0.765217 0.631015 O\n",
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"formula_full": "Rb1 Li1 Mn3 O4",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -67.01070185,
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"updated_at": "2021-11-28T01:34:53.261000Z",
"spacegroup": 8
},
{
"id": "mp-998391",
"created_at": "2022-09-04T14:40:18.842693Z",
"structure_string": "Rb1 Tl1 Br3\n1.0\n4.126982 4.126446 0.000000\n-4.126982 4.126446 0.000000\n0.000000 0.004884 5.833032\nRb Tl Br\n1 1 3\ndirect\n0.997365 0.997365 0.001114 Rb\n0.495263 0.495263 0.517228 Tl\n0.999310 0.495774 0.514676 Br\n0.508694 0.508694 0.015967 Br\n0.495774 0.999310 0.514676 Br\n",
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],
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"density": 4.426227354011799,
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"volume": 198.67036766260475,
"volume_molar": 23.92841837810316,
"formula_full": "Rb1 Tl1 Br3",
"formula_reduced": "RbTlBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:59.145000Z",
"spacegroup": 8
},
{
"id": "mp-27785",
"created_at": "2022-09-04T14:40:29.310317Z",
"structure_string": "Ti1 Br2\n1.0\n1.749434 -3.030109 0.000000\n1.749434 3.030109 0.000000\n0.000000 0.000000 7.068014\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.239321 Br\n0.666667 0.333333 0.760679 Br\n",
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"elements": [
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"volume": 74.93474103993344,
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"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
"formula_anonymous": "AB2",
"energy": -15.350666089999995,
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"updated_at": "2021-11-28T01:34:59.337000Z",
"spacegroup": 164
},
{
"id": "mp-1176733",
"created_at": "2022-09-04T14:40:19.159907Z",
"structure_string": "Li2 Fe4 C4 O14\n1.0\n2.436003 -4.219282 0.000000\n2.436003 4.219282 0.000000\n0.000000 0.000000 15.966189\nLi Fe C O\n2 4 4 14\ndirect\n0.000000 0.000000 0.988581 Li\n0.000000 0.000000 0.488581 Li\n0.333333 0.666667 0.865287 Fe\n0.333333 0.666667 0.634585 Fe\n0.666667 0.333333 0.365287 Fe\n0.666667 0.333333 0.134585 Fe\n0.666667 0.333333 0.917965 C\n0.666667 0.333333 0.586870 C\n0.333333 0.666667 0.417965 C\n0.333333 0.666667 0.086870 C\n0.917775 0.600146 0.586162 O\n0.600146 0.917775 0.086162 O\n0.682781 0.605342 0.916550 O\n0.605342 0.682781 0.416550 O\n0.922561 0.317219 0.916550 O\n0.317219 0.922561 0.416550 O\n0.666667 0.333333 0.243703 O\n0.333333 0.666667 0.743703 O\n0.682371 0.082225 0.586162 O\n0.082225 0.682371 0.086162 O\n0.399854 0.317629 0.586162 O\n0.317629 0.399854 0.086162 O\n0.394658 0.077439 0.916550 O\n0.077439 0.394658 0.416550 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.576748729247027,
"density_atomic": 0.0731246176774354,
"volume": 328.206844183007,
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"formula_full": "Li2 Fe4 C4 O14",
"formula_reduced": "LiFe2C2O7",
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"energy": -186.47359525,
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"spacegroup": 159
},
{
"id": "mp-1080558",
"created_at": "2022-09-04T14:40:19.166488Z",
"structure_string": "Nd2 Ge4 Ir4\n1.0\n4.279769 0.000000 0.000000\n0.000000 4.279769 0.000000\n0.000000 0.000000 10.208940\nNd Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.257424 Nd\n0.500000 0.000000 0.742576 Nd\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.868552 Ge\n0.500000 0.000000 0.131448 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.627106 Ir\n0.500000 0.000000 0.372894 Ir\n",
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"volume": 186.99126029116084,
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"formula_full": "Nd2 Ge4 Ir4",
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"energy": -71.18320548,
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{
"id": "mp-1216935",
"created_at": "2022-09-04T14:40:19.179260Z",
"structure_string": "Tm1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.743569\n-4.279170 4.240728 2.371784\n-4.279170 -4.240728 -2.371784\nTm Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.716657 0.783343 0.216657 Fe\n0.283343 0.216657 0.783343 Fe\n0.500000 0.778685 0.778685 Fe\n0.500000 0.221315 0.221315 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641408 0.358592 0.641408 Fe\n0.358592 0.641408 0.358592 Fe\n0.000000 0.357474 0.357474 Mo\n0.000000 0.642526 0.642526 Mo\n",
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{
"id": "mp-24436",
"created_at": "2022-09-04T14:40:19.194883Z",
"structure_string": "Ca10 As8 H20 O40\n1.0\n4.938075 9.483264 0.000000\n-4.938075 9.483264 0.000000\n0.000000 1.170714 10.270758\nCa As H O\n10 8 20 40\ndirect\n0.793059 0.856420 0.360952 Ca\n0.143580 0.206941 0.139048 Ca\n0.206941 0.143580 0.639048 Ca\n0.856420 0.793059 0.860952 Ca\n0.400170 0.236057 0.314948 Ca\n0.763943 0.599830 0.185052 Ca\n0.599830 0.763943 0.685052 Ca\n0.236057 0.400170 0.814948 Ca\n0.897475 0.102525 0.750000 Ca\n0.102525 0.897475 0.250000 Ca\n0.896084 0.420675 0.876604 As\n0.579325 0.103916 0.623396 As\n0.103916 0.579325 0.123396 As\n0.420675 0.896084 0.376604 As\n0.731314 0.098647 0.083677 As\n0.901353 0.268686 0.416323 As\n0.268686 0.901353 0.916323 As\n0.098647 0.731314 0.583677 As\n0.506432 0.553423 0.649041 H\n0.446577 0.493568 0.850959 H\n0.493568 0.446577 0.350959 H\n0.553423 0.506432 0.149041 H\n0.659945 0.466213 0.732940 H\n0.533787 0.340055 0.767060 H\n0.340055 0.533787 0.267060 H\n0.466213 0.659945 0.232940 H\n0.566685 0.845300 0.977089 H\n0.154700 0.433315 0.522911 H\n0.433315 0.154700 0.022911 H\n0.845300 0.566685 0.477089 H\n0.610145 0.920518 0.076151 H\n0.079482 0.389855 0.423849 H\n0.389855 0.079482 0.923849 H\n0.920518 0.610145 0.576151 H\n0.728571 0.306764 0.987456 H\n0.693236 0.271429 0.512544 H\n0.271429 0.693236 0.012544 H\n0.306764 0.728571 0.487456 H\n0.594153 0.552541 0.669910 O\n0.447459 0.405847 0.830090 O\n0.405847 0.447459 0.330090 O\n0.552541 0.594153 0.169910 O\n0.652192 0.827977 0.026803 O\n0.172023 0.347808 0.473197 O\n0.347808 0.172023 0.973197 O\n0.827977 0.652192 0.526803 O\n0.797173 0.343042 0.847082 O\n0.656958 0.202827 0.652918 O\n0.202827 0.656958 0.152918 O\n0.343042 0.797173 0.347082 O\n0.074283 0.324261 0.798356 O\n0.675739 0.925717 0.701644 O\n0.925717 0.675739 0.201644 O\n0.324261 0.074283 0.298356 O\n0.798103 0.610337 0.825318 O\n0.389663 0.201897 0.674682 O\n0.201897 0.389663 0.174682 O\n0.610337 0.798103 0.325318 O\n0.919047 0.404669 0.041583 O\n0.595331 0.080953 0.458417 O\n0.080953 0.595331 0.958417 O\n0.404669 0.919047 0.541583 O\n0.808733 0.020369 0.936012 O\n0.979631 0.191267 0.563988 O\n0.191267 0.979631 0.063988 O\n0.020369 0.808733 0.436012 O\n0.567726 0.106224 0.129848 O\n0.893776 0.432274 0.370152 O\n0.432274 0.893776 0.870152 O\n0.106224 0.567726 0.629848 O\n0.853048 0.995697 0.205052 O\n0.004303 0.146952 0.294948 O\n0.146952 0.004303 0.794948 O\n0.995697 0.853048 0.705052 O\n0.681939 0.287941 0.071565 O\n0.712059 0.318061 0.428435 O\n0.318061 0.712059 0.928435 O\n0.287941 0.681939 0.571565 O\n",
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{
"id": "mp-1233742",
"created_at": "2022-09-04T14:40:19.198701Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.321603 0.110437 -5.392030\n5.410327 -5.407280 0.044052\n-5.257792 -5.269968 0.049565\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.802289 0.398414 0.385932 Rb\n0.341939 0.789415 0.560706 Rb\n0.056095 0.253706 0.801705 Mg\n0.472637 0.485077 0.969634 Nb\n0.500298 0.002036 0.015251 Nb\n0.009569 0.005508 0.493046 Te\n0.922758 0.856601 0.070572 Te\n0.799430 0.834773 0.380268 O\n0.539960 0.272511 0.897422 O\n0.182505 0.826671 0.973262 O\n0.167386 0.261488 0.263062 O\n0.311415 0.460983 0.837230 O\n0.229400 0.931370 0.308432 O\n0.215544 0.144160 0.595593 O\n0.439209 0.725861 0.074786 O\n0.743456 0.146789 0.075011 O\n0.821280 0.729772 0.712306 O\n0.674413 0.569432 0.141748 O\n0.797201 0.091147 0.684776 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.477412409771483,
"density_atomic": 0.061854623974244766,
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"volume_molar": 9.73595888725719,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
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"energy_per_atom": -7.009498773157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -124.93647669,
"band_gap": 2.4876,
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"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.251000Z",
"spacegroup": 1
},
{
"id": "mp-1033174",
"created_at": "2022-09-04T14:40:19.204081Z",
"structure_string": "Mg6 Mn1 Al1 O8\n1.0\n8.585250 0.000000 0.000000\n0.000000 4.335404 0.000000\n0.000000 0.000000 4.335404\nMg Mn Al O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252049 0.000000 0.500000 Mg\n0.747951 0.000000 0.500000 Mg\n0.252049 0.500000 0.000000 Mg\n0.747951 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.241591 0.000000 0.000000 O\n0.758409 0.000000 0.000000 O\n0.259525 0.500000 0.500000 O\n0.740475 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-Mg-Mn-O",
"density": 3.660796132169269,
"density_atomic": 0.099153463383992,
"volume": 161.36602246597013,
"volume_molar": 6.073555632321216,
"formula_full": "Mg6 Mn1 Al1 O8",
"formula_reduced": "Mg6MnAlO8",
"formula_anonymous": "ABC6D8",
"energy": -105.75040601,
"energy_per_atom": -6.609400375625,
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"energy_uncorrected": -98.58640601,
"band_gap": 0.4672,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.904000Z",
"spacegroup": 123
},
{
"id": "mp-1192315",
"created_at": "2022-09-04T14:40:14.996274Z",
"structure_string": "La6 Al2 Fe2 S14\n1.0\n5.112910 -8.855820 0.000000\n5.112910 8.855820 0.000000\n0.000000 0.000000 5.995378\nLa Al Fe S\n6 2 2 14\ndirect\n0.233405 0.375626 0.256249 La\n0.624374 0.857779 0.256249 La\n0.142221 0.766595 0.256249 La\n0.766595 0.624374 0.756249 La\n0.375626 0.142221 0.756249 La\n0.857779 0.233405 0.756249 La\n0.333333 0.666667 0.836674 Al\n0.666667 0.333333 0.336674 Al\n0.000000 0.000000 0.478649 Fe\n0.000000 0.000000 0.978649 Fe\n0.143065 0.232107 0.714859 S\n0.767893 0.910958 0.714859 S\n0.089042 0.856935 0.714859 S\n0.856935 0.767893 0.214859 S\n0.232107 0.089042 0.214859 S\n0.910958 0.143065 0.214859 S\n0.099846 0.519333 0.980955 S\n0.480667 0.580513 0.980955 S\n0.419487 0.900154 0.980955 S\n0.900154 0.480667 0.480955 S\n0.519333 0.419487 0.480955 S\n0.580513 0.099846 0.480955 S\n0.333333 0.666667 0.466890 S\n0.666667 0.333333 0.966890 S\n",
"nsites": 24,
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"elements": [
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"Fe",
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],
"chemical_system": "Al-Fe-La-S",
"density": 4.4286660650973815,
"density_atomic": 0.0442046287294163,
"volume": 542.9295684600789,
"volume_molar": 13.623326183469384,
"formula_full": "La6 Al2 Fe2 S14",
"formula_reduced": "La3AlFeS7",
"formula_anonymous": "ABC3D7",
"energy": -158.7824956,
"energy_per_atom": -6.615937316666667,
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"total_magnetization": 8.0000006,
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"updated_at": "2021-11-28T01:35:00.120000Z",
"spacegroup": 173
}
]
}