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{
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"results": [
{
"id": "mp-685906",
"created_at": "2022-09-04T14:42:52.346610Z",
"structure_string": "Li7 Ga24 Te40\n1.0\n10.372665 0.000000 0.000000\n-0.015006 10.392915 0.000000\n-0.114370 -0.023389 20.744491\nLi Ga Te\n7 24 40\ndirect\n0.268805 0.727496 0.001420 Li\n0.416969 0.416034 0.709068 Li\n0.581113 0.581971 0.791689 Li\n0.563504 0.565743 0.281996 Li\n0.731195 0.999311 0.634672 Li\n0.728170 0.003734 0.134973 Li\n0.004288 0.270646 0.364437 Li\n0.126216 0.429537 0.578556 Ga\n0.126070 0.430352 0.079021 Ga\n0.156732 0.126189 0.714850 Ga\n0.158867 0.127086 0.214525 Ga\n0.167306 0.750367 0.668797 Ga\n0.168336 0.749650 0.168749 Ga\n0.248371 0.833209 0.830163 Ga\n0.249803 0.832250 0.331665 Ga\n0.337028 0.167082 0.875530 Ga\n0.336388 0.168709 0.374293 Ga\n0.428482 0.156936 0.561615 Ga\n0.428698 0.158516 0.063502 Ga\n0.572654 0.875315 0.921164 Ga\n0.570003 0.874225 0.421581 Ga\n0.662519 0.249547 0.916367 Ga\n0.659314 0.248345 0.416416 Ga\n0.752152 0.340543 0.583180 Ga\n0.748638 0.336455 0.084335 Ga\n0.832901 0.660125 0.624493 Ga\n0.833281 0.659773 0.124053 Ga\n0.842735 0.569967 0.937043 Ga\n0.843240 0.571583 0.438159 Ga\n0.876493 0.843181 0.785712 Ga\n0.875821 0.842421 0.286304 Ga\n0.067530 0.671361 0.782984 Te\n0.067957 0.672447 0.283144 Te\n0.084974 0.503221 0.958783 Te\n0.082794 0.496340 0.457319 Te\n0.168248 0.997301 0.916169 Te\n0.168423 0.001527 0.416288 Te\n0.171885 0.172123 0.585981 Te\n0.171230 0.172528 0.085829 Te\n0.237662 0.320569 0.787883 Te\n0.241382 0.322539 0.285967 Te\n0.321209 0.575856 0.619059 Te\n0.321553 0.573155 0.121028 Te\n0.327204 0.932465 0.716756 Te\n0.326917 0.932328 0.217152 Te\n0.423556 0.679834 0.881941 Te\n0.426353 0.679285 0.380772 Te\n0.433764 0.326783 0.966134 Te\n0.433002 0.328778 0.466018 Te\n0.504435 0.918138 0.543076 Te\n0.499505 0.915901 0.041759 Te\n0.565639 0.067796 0.836248 Te\n0.565406 0.067321 0.336283 Te\n0.577435 0.236714 0.659753 Te\n0.572206 0.241215 0.161138 Te\n0.670787 0.566692 0.533656 Te\n0.672141 0.565393 0.033426 Te\n0.679176 0.762858 0.712045 Te\n0.680886 0.763546 0.211824 Te\n0.761728 0.424167 0.839270 Te\n0.763271 0.424194 0.340358 Te\n0.828781 0.827596 0.914062 Te\n0.827828 0.827947 0.414468 Te\n0.832312 0.168019 0.500172 Te\n0.833160 0.168493 0.000721 Te\n0.914120 0.082302 0.748043 Te\n0.915948 0.083646 0.249713 Te\n0.933231 0.433601 0.664314 Te\n0.932324 0.433233 0.163890 Te\n0.997294 0.831372 0.583874 Te\n0.998320 0.833788 0.084205 Te\n",
"nsites": 71,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Te"
],
"chemical_system": "Ga-Li-Te",
"density": 5.068517961511444,
"density_atomic": 0.0317488382473744,
"volume": 2236.302300159649,
"volume_molar": 18.968066526018557,
"formula_full": "Li7 Ga24 Te40",
"formula_reduced": "Li7(Ga3Te5)8",
"formula_anonymous": "A7B24C40",
"energy": -258.65682003,
"energy_per_atom": -3.643053803239437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -241.77682003000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.826516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.383000Z",
"spacegroup": 1
},
{
"id": "mp-1174467",
"created_at": "2022-09-04T14:42:52.184328Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.394865 2.530178 0.000000\n-4.394865 2.530178 0.000000\n0.000000 1.755556 9.694544\nLi Mn Co O\n7 2 3 12\ndirect\n0.088688 0.417606 0.745980 Li\n0.255537 0.255537 0.251436 Li\n0.417606 0.088688 0.745980 Li\n0.744463 0.744463 0.748564 Li\n0.911312 0.582394 0.254020 Li\n0.582394 0.911312 0.254020 Li\n0.500000 0.500000 0.500000 Li\n0.834119 0.165881 0.500000 Mn\n0.165881 0.834119 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.334589 0.665411 0.000000 Co\n0.665411 0.334589 0.000000 Co\n0.820706 0.462497 0.611575 O\n0.971562 0.294719 0.113627 O\n0.102387 0.102387 0.611460 O\n0.462497 0.820706 0.611575 O\n0.628953 0.628953 0.117923 O\n0.294719 0.971562 0.113627 O\n0.371047 0.371047 0.882077 O\n0.537503 0.179294 0.388425 O\n0.705281 0.028438 0.886373 O\n0.028438 0.705281 0.886373 O\n0.179294 0.537503 0.388425 O\n0.897613 0.897613 0.388540 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0608430035759655,
"density_atomic": 0.1113159111957865,
"volume": 215.6026011213071,
"volume_molar": 5.409955050727688,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.78913271,
"energy_per_atom": -6.616213862916666,
"energy_above_hull": null,
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"energy_uncorrected": -142.29513271,
"band_gap": 1.6734,
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"is_magnetic": true,
"total_magnetization": 5.9650368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.665000Z",
"spacegroup": 12
},
{
"id": "mp-504605",
"created_at": "2022-09-04T14:42:52.212137Z",
"structure_string": "Na8 Si4 H64 O44\n1.0\n13.540148 0.000000 0.000000\n0.000000 8.937209 0.000000\n0.000000 4.936169 8.759218\nNa Si H O\n8 4 64 44\ndirect\n0.765795 0.338774 0.743406 Na\n0.265795 0.661226 0.756594 Na\n0.234205 0.661226 0.256594 Na\n0.734205 0.338774 0.243406 Na\n0.924636 0.347643 0.012390 Na\n0.424636 0.652357 0.487610 Na\n0.075364 0.652357 0.987610 Na\n0.575364 0.347643 0.512390 Na\n0.921151 0.711448 0.494806 Si\n0.421151 0.288552 0.005194 Si\n0.078849 0.288552 0.505194 Si\n0.578849 0.711448 0.994806 Si\n0.969863 0.958607 0.277652 H\n0.469863 0.041393 0.222348 H\n0.030137 0.041393 0.722348 H\n0.530137 0.958607 0.777652 H\n0.904647 0.465186 0.481630 H\n0.404647 0.534814 0.018370 H\n0.095353 0.534814 0.518370 H\n0.595353 0.465186 0.981630 H\n0.819144 0.049068 0.226330 H\n0.319144 0.950932 0.273670 H\n0.180856 0.950932 0.773670 H\n0.680856 0.049068 0.726330 H\n0.745078 0.142463 0.084317 H\n0.245078 0.857537 0.415683 H\n0.254922 0.857537 0.915683 H\n0.754922 0.142463 0.584317 H\n0.945034 0.451302 0.255850 H\n0.445034 0.548698 0.244150 H\n0.054966 0.548698 0.744150 H\n0.554966 0.451302 0.755850 H\n0.892222 0.616023 0.118624 H\n0.392222 0.383977 0.381376 H\n0.107778 0.383977 0.881376 H\n0.607778 0.616023 0.618624 H\n0.968097 0.187358 0.807167 H\n0.468097 0.812642 0.692833 H\n0.031903 0.812642 0.192833 H\n0.531903 0.187358 0.307167 H\n0.890002 0.069212 0.929832 H\n0.390002 0.930788 0.570168 H\n0.109998 0.930788 0.070168 H\n0.609998 0.069212 0.429832 H\n0.888722 0.207712 0.460514 H\n0.388722 0.792288 0.039486 H\n0.111278 0.792288 0.539486 H\n0.611278 0.207712 0.960514 H\n0.847311 0.018038 0.497329 H\n0.347311 0.981962 0.002671 H\n0.152689 0.981962 0.502671 H\n0.652689 0.018038 0.997329 H\n0.818011 0.632298 0.749567 H\n0.318011 0.367702 0.750433 H\n0.181989 0.367702 0.250433 H\n0.681989 0.632298 0.249567 H\n0.742441 0.549921 0.892691 H\n0.242441 0.450079 0.607309 H\n0.257559 0.450079 0.107309 H\n0.757559 0.549921 0.392691 H\n0.923269 0.836155 0.714434 H\n0.423269 0.163845 0.785566 H\n0.076731 0.163845 0.285566 H\n0.576731 0.836155 0.214434 H\n0.906304 0.858256 0.860798 H\n0.406304 0.141744 0.639202 H\n0.093696 0.141744 0.139202 H\n0.593696 0.858256 0.360798 H\n0.766452 0.825922 0.057759 H\n0.266452 0.174078 0.442241 H\n0.233548 0.174078 0.942241 H\n0.733548 0.825922 0.557759 H\n0.863605 0.841549 0.142962 H\n0.363605 0.158451 0.357038 H\n0.136395 0.158451 0.857038 H\n0.636395 0.841549 0.642962 H\n0.032229 0.652207 0.559478 O\n0.532229 0.347793 0.940522 O\n0.967771 0.347793 0.440522 O\n0.467771 0.652207 0.059478 O\n0.857692 0.796189 0.579312 O\n0.357692 0.203811 0.920688 O\n0.142308 0.203811 0.420688 O\n0.642308 0.796189 0.079312 O\n0.927201 0.855879 0.303621 O\n0.427201 0.144121 0.196379 O\n0.072799 0.144121 0.696379 O\n0.572799 0.855879 0.803621 O\n0.859344 0.545352 0.502143 O\n0.359344 0.454648 0.997857 O\n0.140656 0.454648 0.497857 O\n0.640656 0.545352 0.002143 O\n0.791666 0.161024 0.153950 O\n0.291666 0.838976 0.346050 O\n0.208334 0.838976 0.846050 O\n0.708334 0.161024 0.653950 O\n0.925701 0.507180 0.144104 O\n0.425701 0.492820 0.355896 O\n0.074299 0.492820 0.855896 O\n0.574299 0.507180 0.644104 O\n0.915259 0.188011 0.874012 O\n0.415259 0.811989 0.625988 O\n0.084741 0.811989 0.125988 O\n0.584741 0.188011 0.374012 O\n0.828007 0.139462 0.462168 O\n0.328007 0.860538 0.037832 O\n0.171993 0.860538 0.537832 O\n0.671993 0.139462 0.962168 O\n0.798355 0.523831 0.843409 O\n0.298355 0.476169 0.656591 O\n0.201645 0.476169 0.156591 O\n0.701645 0.523831 0.343409 O\n0.957337 0.859756 0.790830 O\n0.457337 0.140244 0.709170 O\n0.042663 0.140244 0.209170 O\n0.542663 0.859756 0.290830 O\n0.840945 0.839145 0.050348 O\n0.340945 0.160855 0.449652 O\n0.159055 0.160855 0.949652 O\n0.659055 0.839145 0.550348 O\n",
"nsites": 120,
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"elements": [
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"Si",
"H",
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],
"chemical_system": "H-Na-O-Si",
"density": 1.6680258904851244,
"density_atomic": 0.11321151057869862,
"volume": 1059.962890580657,
"volume_molar": 5.319371439544328,
"formula_full": "Na8 Si4 H64 O44",
"formula_reduced": "Na2SiH16O11",
"formula_anonymous": "AB2C11D16",
"energy": -653.66369061,
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"energy_above_hull": null,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.901000Z",
"spacegroup": 14
},
{
"id": "mp-1245515",
"created_at": "2022-09-04T14:42:52.214966Z",
"structure_string": "Bi4 Te3 N2\n1.0\n7.918931 -0.203277 -1.124575\n1.173559 3.950124 0.000000\n6.180978 -1.836332 7.260721\nBi Te N\n4 3 2\ndirect\n0.273785 0.863107 0.574575 Bi\n0.726215 0.136893 0.425425 Bi\n0.629200 0.685399 0.129661 Bi\n0.370800 0.314601 0.870339 Bi\n0.000000 0.000000 0.000000 Te\n0.725045 0.637477 0.720451 Te\n0.274955 0.362523 0.279549 Te\n0.613340 0.693330 0.370249 N\n0.386660 0.306670 0.629751 N\n",
"nsites": 9,
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"elements": [
"Bi",
"Te",
"N"
],
"chemical_system": "Bi-N-Te",
"density": 8.001479205221472,
"density_atomic": 0.03478480244064523,
"volume": 258.7336816230904,
"volume_molar": 17.31256277874751,
"formula_full": "Bi4 Te3 N2",
"formula_reduced": "Bi4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -42.57498885,
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"updated_at": "2021-11-28T01:35:52.689000Z",
"spacegroup": 12
},
{
"id": "mp-1214178",
"created_at": "2022-09-04T14:42:52.216591Z",
"structure_string": "Ca4 Fe8 P12 O48\n1.0\n20.177256 0.000000 0.000000\n0.000000 6.475598 0.000000\n0.000000 6.278617 6.531513\nCa Fe P O\n4 8 12 48\ndirect\n0.923638 0.291131 0.069330 Ca\n0.076362 0.708869 0.930670 Ca\n0.423638 0.708869 0.430670 Ca\n0.576362 0.291131 0.569330 Ca\n0.788588 0.848726 0.092213 Fe\n0.211412 0.151274 0.907787 Fe\n0.288588 0.151274 0.407787 Fe\n0.711412 0.848726 0.592213 Fe\n0.595534 0.179413 0.222536 Fe\n0.404466 0.820587 0.777464 Fe\n0.095534 0.820587 0.277464 Fe\n0.904466 0.179413 0.722536 Fe\n0.620082 0.810956 0.106445 P\n0.379918 0.189044 0.893555 P\n0.120082 0.189044 0.393555 P\n0.879918 0.810956 0.606445 P\n0.752971 0.355805 0.088684 P\n0.247029 0.644195 0.911316 P\n0.252971 0.644195 0.411316 P\n0.747029 0.355805 0.588684 P\n0.947920 0.665018 0.217552 P\n0.052080 0.334982 0.782448 P\n0.447920 0.334982 0.282448 P\n0.552080 0.665018 0.717552 P\n0.999020 0.846385 0.217748 O\n0.000980 0.153615 0.782252 O\n0.499020 0.153615 0.282252 O\n0.500980 0.846385 0.717748 O\n0.977485 0.545447 0.134414 O\n0.022515 0.454553 0.865586 O\n0.477485 0.454553 0.365586 O\n0.522515 0.545447 0.634414 O\n0.797886 0.505730 0.128942 O\n0.202114 0.494270 0.871058 O\n0.297886 0.494270 0.371058 O\n0.702114 0.505730 0.628942 O\n0.200439 0.849384 0.236018 O\n0.799561 0.150616 0.763982 O\n0.700439 0.150616 0.263982 O\n0.299561 0.849384 0.736018 O\n0.924359 0.985595 0.418314 O\n0.075641 0.014405 0.581686 O\n0.424359 0.014405 0.081686 O\n0.575641 0.985595 0.918314 O\n0.600090 0.834199 0.261092 O\n0.399910 0.165801 0.738908 O\n0.100090 0.165801 0.238908 O\n0.899910 0.834199 0.761092 O\n0.785641 0.581984 0.390034 O\n0.214359 0.418016 0.609966 O\n0.285641 0.418016 0.109966 O\n0.714359 0.581984 0.890034 O\n0.300242 0.821594 0.422833 O\n0.699758 0.178406 0.577167 O\n0.800242 0.178406 0.077167 O\n0.199758 0.821594 0.922833 O\n0.608525 0.488482 0.226718 O\n0.391475 0.511518 0.773282 O\n0.108525 0.511518 0.273282 O\n0.891475 0.488482 0.726718 O\n0.891961 0.892748 0.061769 O\n0.108039 0.107252 0.938231 O\n0.391961 0.107252 0.438231 O\n0.608039 0.892748 0.561769 O\n0.917235 0.435727 0.430269 O\n0.082765 0.564273 0.569731 O\n0.417235 0.564273 0.069731 O\n0.582765 0.435727 0.930269 O\n0.693336 0.892045 0.047237 O\n0.306664 0.107955 0.952763 O\n0.193336 0.107955 0.452763 O\n0.806664 0.892045 0.547237 O\n",
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"volume": 853.406173127325,
"volume_molar": 7.1379612500356675,
"formula_full": "Ca4 Fe8 P12 O48",
"formula_reduced": "CaFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -558.64492782,
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},
{
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