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{
"id": "mp-1028730",
"created_at": "2022-09-04T14:40:53.195046Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n1.718368 -2.976300 0.000000\n1.718368 2.976300 0.000000\n0.000000 0.000000 39.213620\nTe Mo W Se\n4 1 3 4\ndirect\n0.000000 0.000000 0.705179 Te\n0.333333 0.666667 0.422242 Te\n0.333333 0.666667 0.516964 Te\n0.000000 0.000000 0.609958 Te\n0.000000 0.000000 0.469639 Mo\n0.000000 0.000000 0.093914 W\n0.333333 0.666667 0.281813 W\n0.333333 0.666667 0.657611 W\n0.000000 0.000000 0.323703 Se\n0.333333 0.666667 0.052045 Se\n0.333333 0.666667 0.135789 Se\n0.000000 0.000000 0.239890 Se\n",
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{
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"structure_string": "Rb4 Fe4 Cu4 P8 O32\n1.0\n10.050735 0.000000 0.000000\n0.000000 8.268165 0.000000\n0.000000 4.205404 8.333125\nRb Fe Cu P O\n4 4 4 8 32\ndirect\n0.133653 0.841562 0.575874 Rb\n0.366347 0.841562 0.075874 Rb\n0.866347 0.158438 0.424126 Rb\n0.633653 0.158438 0.924126 Rb\n0.623797 0.772973 0.745401 Fe\n0.876203 0.772973 0.245401 Fe\n0.376203 0.227027 0.254599 Fe\n0.123797 0.227027 0.754599 Fe\n0.381552 0.574486 0.558593 Cu\n0.118448 0.574486 0.058593 Cu\n0.618448 0.425514 0.441407 Cu\n0.881552 0.425514 0.941407 Cu\n0.588698 0.877745 0.359333 P\n0.911302 0.877745 0.859333 P\n0.411302 0.122255 0.640667 P\n0.088698 0.122255 0.140667 P\n0.340724 0.505792 0.861839 P\n0.159276 0.505792 0.361839 P\n0.659276 0.494208 0.138161 P\n0.840724 0.494208 0.638161 P\n0.522451 0.689527 0.404212 O\n0.977549 0.689527 0.904212 O\n0.477549 0.310473 0.595788 O\n0.022451 0.310473 0.095788 O\n0.490893 0.030421 0.255387 O\n0.009107 0.030421 0.755387 O\n0.509107 0.969579 0.744613 O\n0.990893 0.969579 0.244613 O\n0.790151 0.896827 0.751253 O\n0.709849 0.896827 0.251253 O\n0.209849 0.103173 0.248747 O\n0.290151 0.103173 0.748747 O\n0.631676 0.892636 0.511239 O\n0.868324 0.892636 0.011239 O\n0.368324 0.107364 0.488761 O\n0.131676 0.107364 0.988761 O\n0.239077 0.640961 0.398605 O\n0.260923 0.640961 0.898605 O\n0.760923 0.359039 0.601395 O\n0.739077 0.359039 0.101395 O\n0.388928 0.341947 0.013443 O\n0.111072 0.341947 0.513443 O\n0.611072 0.658053 0.986557 O\n0.888928 0.658053 0.486557 O\n0.257713 0.449660 0.746699 O\n0.242287 0.449660 0.246699 O\n0.742287 0.550340 0.253301 O\n0.757713 0.550340 0.753301 O\n0.461524 0.606299 0.746746 O\n0.038476 0.606299 0.246746 O\n0.538476 0.393701 0.253254 O\n0.961524 0.393701 0.753254 O\n",
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"elements": [
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"Cu",
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"O"
],
"chemical_system": "Cu-Fe-O-P-Rb",
"density": 3.786805990811363,
"density_atomic": 0.07509110408085845,
"volume": 692.4921485240935,
"volume_molar": 8.019779218474842,
"formula_full": "Rb4 Fe4 Cu4 P8 O32",
"formula_reduced": "RbFeCu(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -374.57503729,
"energy_per_atom": -7.2033661017307695,
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"updated_at": "2021-11-28T01:35:22.689000Z",
"spacegroup": 14
},
{
"id": "mp-705085",
"created_at": "2022-09-04T14:40:52.994195Z",
"structure_string": "Li2 Cr2 P8 O26\n1.0\n5.140011 0.000000 0.000000\n1.152820 7.804416 0.000000\n0.413653 2.615038 13.267962\nLi Cr P O\n2 2 8 26\ndirect\n0.950103 0.644350 0.493051 Li\n0.453330 0.335908 0.996073 Li\n0.450640 0.045842 0.755627 Cr\n0.547543 0.952142 0.242326 Cr\n0.645138 0.424972 0.678627 P\n0.313497 0.656222 0.804154 P\n0.089834 0.803082 0.138055 P\n0.009563 0.104043 0.346386 P\n0.911243 0.196248 0.857036 P\n0.677671 0.345580 0.196321 P\n0.355183 0.577000 0.319661 P\n0.987748 0.893809 0.653053 P\n0.139892 0.640035 0.231018 O\n0.460595 0.285576 0.688790 O\n0.956905 0.262255 0.249217 O\n0.263640 0.939981 0.154135 O\n0.801072 0.879805 0.141397 O\n0.511723 0.402205 0.291295 O\n0.836854 0.965065 0.334851 O\n0.706052 0.489403 0.110649 O\n0.035884 0.734685 0.751922 O\n0.156126 0.032668 0.670181 O\n0.209670 0.133350 0.856676 O\n0.690602 0.964243 0.657784 O\n0.810303 0.253634 0.952546 O\n0.925676 0.175445 0.441782 O\n0.216894 0.533092 0.416519 O\n0.763979 0.481392 0.579732 O\n0.286952 0.510578 0.888838 O\n0.172503 0.746864 0.039862 O\n0.441826 0.811035 0.824812 O\n0.752196 0.054584 0.836262 O\n0.484991 0.594689 0.712332 O\n0.549129 0.708111 0.311029 O\n0.056003 0.817470 0.561494 O\n0.547216 0.196910 0.170278 O\n0.299961 0.032204 0.344533 O\n0.869043 0.359627 0.763269 O\n",
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"elements": [
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"Cr",
"P",
"O"
],
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"density": 2.4386643366115472,
"density_atomic": 0.07139617059485161,
"volume": 532.241430925431,
"volume_molar": 8.434823198254637,
"formula_full": "Li2 Cr2 P8 O26",
"formula_reduced": "LiCrP4O13",
"formula_anonymous": "ABC4D13",
"energy": -286.16369686,
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"updated_at": "2021-11-28T01:35:11.910000Z",
"spacegroup": 1
},
{
"id": "mp-1223761",
"created_at": "2022-09-04T14:40:53.007044Z",
"structure_string": "La2 Ga7 Au1\n1.0\n4.469230 0.000000 0.000000\n0.000000 4.469230 0.000000\n0.000000 0.000000 10.626468\nLa Ga Au\n2 7 1\ndirect\n0.000000 0.000000 0.998083 La\n0.500000 0.500000 0.494294 La\n0.000000 0.500000 0.249853 Ga\n0.500000 0.000000 0.749736 Ga\n0.500000 0.000000 0.249853 Ga\n0.000000 0.500000 0.749736 Ga\n0.000000 0.000000 0.619426 Ga\n0.000000 0.000000 0.383121 Ga\n0.500000 0.500000 0.884142 Ga\n0.500000 0.500000 0.121757 Au\n",
"nsites": 10,
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"elements": [
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"Ga",
"Au"
],
"chemical_system": "Au-Ga-La",
"density": 7.532657129646323,
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"volume": 212.2532502812144,
"volume_molar": 12.782189499609826,
"formula_full": "La2 Ga7 Au1",
"formula_reduced": "La2Ga7Au",
"formula_anonymous": "AB2C7",
"energy": -40.23084883,
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"updated_at": "2021-11-28T01:34:59.913000Z",
"spacegroup": 99
},
{
"id": "mp-1330228",
"created_at": "2022-09-04T14:40:53.016991Z",
"structure_string": "Ca3 V12 Cu6 O42\n1.0\n8.869493 0.000000 0.000000\n0.000000 10.227163 0.000000\n0.000000 0.308844 10.639023\nCa V Cu O\n3 12 6 42\ndirect\n0.060843 0.000000 0.500000 Ca\n0.451720 0.683737 0.167596 Ca\n0.451720 0.316263 0.832404 Ca\n0.798527 0.541475 0.838902 V\n0.249572 0.633549 0.833720 V\n0.754288 0.130155 0.831702 V\n0.196642 0.038965 0.837959 V\n0.701905 0.211764 0.531114 V\n0.249572 0.366451 0.166280 V\n0.300850 0.706349 0.529914 V\n0.754288 0.869845 0.168298 V\n0.701905 0.788236 0.468886 V\n0.300850 0.293651 0.470086 V\n0.196642 0.961035 0.162041 V\n0.798527 0.458525 0.161098 V\n0.067863 0.659326 0.197115 Cu\n0.932839 0.839090 0.802573 Cu\n0.563762 0.500000 0.500000 Cu\n0.067863 0.340674 0.802885 Cu\n0.435872 0.000000 0.500000 Cu\n0.932839 0.160910 0.197427 Cu\n0.215856 0.211598 0.806925 O\n0.223922 0.539772 0.174878 O\n0.149423 0.000000 0.000000 O\n0.129281 0.344561 0.495448 O\n0.629950 0.829968 0.059141 O\n0.066046 0.962453 0.733117 O\n0.647108 0.192296 0.694450 O\n0.875026 0.848155 0.492146 O\n0.283908 0.122719 0.514850 O\n0.629950 0.170032 0.940859 O\n0.283908 0.877281 0.485150 O\n0.570118 0.124547 0.442910 O\n0.083212 0.278154 0.151447 O\n0.936014 0.464950 0.746486 O\n0.349646 0.315595 0.307012 O\n0.647108 0.807704 0.305550 O\n0.066046 0.037547 0.266883 O\n0.362627 0.660000 0.955357 O\n0.786811 0.710886 0.810856 O\n0.426157 0.380060 0.570502 O\n0.626643 0.518233 0.192408 O\n0.712639 0.376933 0.485784 O\n0.919286 0.777766 0.154716 O\n0.712639 0.623067 0.514216 O\n0.129281 0.655439 0.504552 O\n0.426157 0.619940 0.429498 O\n0.875026 0.151845 0.507854 O\n0.366838 0.011210 0.193915 O\n0.366838 0.988790 0.806085 O\n0.919286 0.222234 0.845284 O\n0.936014 0.535050 0.253514 O\n0.215856 0.788402 0.193075 O\n0.846462 0.500000 0.000000 O\n0.783189 0.039789 0.169760 O\n0.362627 0.340000 0.044643 O\n0.083212 0.721846 0.848553 O\n0.786811 0.289114 0.189144 O\n0.223922 0.460228 0.825122 O\n0.570118 0.875453 0.557090 O\n0.349646 0.684405 0.692988 O\n0.783189 0.960211 0.830240 O\n0.626643 0.481767 0.807592 O\n",
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"elements": [
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],
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"formula_full": "Ca3 V12 Cu6 O42",
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"spacegroup": 3
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{
"id": "mp-531804",
"created_at": "2022-09-04T14:40:53.028790Z",
"structure_string": "Li9 Mn15 O32\n1.0\n5.871022 0.000000 0.000000\n0.009687 8.437739 0.000000\n0.151149 0.004843 11.792089\nLi Mn O\n9 15 32\ndirect\n0.755910 0.630276 0.755982 Li\n0.253858 0.117512 0.496618 Li\n0.752274 0.254621 0.872291 Li\n0.735976 0.623763 0.253568 Li\n0.252765 0.367024 0.744888 Li\n0.499818 0.997178 0.252759 Li\n0.738910 0.877275 0.492876 Li\n0.259274 0.375676 0.251626 Li\n0.755636 0.877183 0.998593 Li\n0.001207 0.008606 0.749120 Mn\n0.257986 0.748922 0.874884 Mn\n0.509389 0.006036 0.749674 Mn\n0.494229 0.497343 0.498764 Mn\n0.755428 0.246414 0.624664 Mn\n0.995407 0.998950 0.250271 Mn\n0.995230 0.498574 0.497747 Mn\n0.235136 0.751951 0.372000 Mn\n0.245569 0.756966 0.622081 Mn\n0.249118 0.129495 0.006326 Mn\n0.504838 0.497853 0.003140 Mn\n0.751799 0.249716 0.130379 Mn\n0.751586 0.242138 0.374868 Mn\n0.998735 0.498789 0.001128 Mn\n0.249074 0.747536 0.127569 Mn\n0.752225 0.500642 0.897751 O\n0.032955 0.771772 0.751033 O\n0.257008 0.491391 0.895527 O\n0.252331 0.011639 0.857142 O\n0.256706 0.991168 0.639579 O\n0.488684 0.774556 0.758330 O\n0.525313 0.231276 0.736585 O\n0.539194 0.244682 0.498929 O\n0.753536 0.007319 0.855368 O\n0.758583 0.012419 0.636574 O\n0.755793 0.477605 0.614770 O\n0.747920 0.480160 0.390148 O\n0.982826 0.231680 0.736631 O\n0.980125 0.265187 0.497153 O\n0.997025 0.725591 0.489961 O\n0.013452 0.764846 0.246927 O\n0.233329 0.515775 0.384646 O\n0.221934 0.974641 0.364361 O\n0.243105 0.513591 0.606802 O\n0.238572 0.974368 0.134319 O\n0.452762 0.751250 0.492376 O\n0.451867 0.745032 0.250396 O\n0.541727 0.251470 0.254974 O\n0.522768 0.270931 0.016305 O\n0.764519 0.020058 0.363808 O\n0.770936 0.026490 0.132056 O\n0.751128 0.489324 0.114230 O\n0.982512 0.232623 0.251254 O\n0.979446 0.273790 0.010909 O\n0.030720 0.732199 0.000270 O\n0.245994 0.514533 0.113616 O\n0.475849 0.732197 0.005454 O\n",
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"volume": 584.1582890163161,
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"formula_full": "Li9 Mn15 O32",
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"spacegroup": 1
},
{
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"id": "mp-730460",
"created_at": "2022-09-04T14:40:53.005098Z",
"structure_string": "Na10 H6 C8 O24\n1.0\n3.510836 0.000000 0.000000\n-0.908571 10.093562 0.000000\n-1.521648 -4.952815 14.847395\nNa H C O\n10 6 8 24\ndirect\n0.214104 0.326677 0.951562 Na\n0.785896 0.673323 0.048438 Na\n0.187974 0.818181 0.900622 Na\n0.812026 0.181819 0.099378 Na\n0.819563 0.281678 0.720131 Na\n0.180437 0.718322 0.279869 Na\n0.572329 0.786371 0.691899 Na\n0.427671 0.213629 0.308101 Na\n0.228202 0.252155 0.522615 Na\n0.771798 0.747845 0.477385 Na\n0.274175 0.530152 0.749258 H\n0.725825 0.469848 0.250742 H\n0.500000 0.500000 0.500000 H\n0.997877 0.045677 0.758677 H\n0.002123 0.954323 0.241323 H\n0.500000 0.000000 0.500000 H\n0.583412 0.524559 0.861946 C\n0.416588 0.475441 0.138054 C\n0.861323 0.531184 0.623095 C\n0.138677 0.468816 0.376905 C\n0.761567 0.062768 0.870804 C\n0.238433 0.937232 0.129196 C\n0.241026 0.004729 0.618602 C\n0.758974 0.995271 0.381398 C\n0.713934 0.445288 0.903389 O\n0.286066 0.554712 0.096611 O\n0.625329 0.657094 0.890905 O\n0.374671 0.342906 0.109095 O\n0.379459 0.459261 0.778760 O\n0.620541 0.540739 0.221240 O\n0.057694 0.616559 0.696644 O\n0.942306 0.383441 0.303356 O\n0.819700 0.398745 0.605272 O\n0.180300 0.601255 0.394728 O\n0.690874 0.587994 0.565782 O\n0.309126 0.412006 0.434218 O\n0.694914 0.147164 0.944363 O\n0.305086 0.852836 0.055637 O\n0.697105 0.930230 0.846283 O\n0.302895 0.069770 0.153717 O\n0.925835 0.122094 0.813305 O\n0.074165 0.877906 0.186695 O\n0.111092 0.938394 0.670473 O\n0.888908 0.061606 0.329527 O\n0.261762 0.137215 0.637503 O\n0.738238 0.862785 0.362497 O\n0.355422 0.928524 0.542322 O\n0.644578 0.071476 0.457678 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 2.2597837800444456,
"density_atomic": 0.09122964328487641,
"volume": 526.1447734714227,
"volume_molar": 6.601078929131711,
"formula_full": "Na10 H6 C8 O24",
"formula_reduced": "Na5H3(CO3)4",
"formula_anonymous": "A3B4C5D12",
"energy": -317.92289026,
"energy_per_atom": -6.6233935470833325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.43489026,
"band_gap": 4.9055,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.412000Z",
"spacegroup": 2
}
]
}