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{
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"results": [
{
"id": "mp-759796",
"created_at": "2022-09-04T14:42:47.684649Z",
"structure_string": "Mg5 Ti13 O30\n1.0\n10.106298 0.000000 0.000000\n0.000000 5.256338 0.000000\n0.000000 1.151343 10.614462\nMg Ti O\n5 13 30\ndirect\n0.000000 0.323094 0.065745 Mg\n0.500000 0.340351 0.268522 Mg\n0.500000 0.009420 0.600278 Mg\n0.000000 0.991436 0.396391 Mg\n0.500000 0.672778 0.935820 Mg\n0.683086 0.227016 0.045553 Ti\n0.316914 0.227016 0.045553 Ti\n0.182266 0.442808 0.288781 Ti\n0.817734 0.442808 0.288781 Ti\n0.188624 0.107603 0.618946 Ti\n0.811376 0.107603 0.618946 Ti\n0.682697 0.890272 0.376642 Ti\n0.318082 0.561774 0.713477 Ti\n0.317303 0.890272 0.376642 Ti\n0.681918 0.561774 0.713477 Ti\n0.000000 0.658485 0.732109 Ti\n0.188042 0.778001 0.957867 Ti\n0.811958 0.778001 0.957867 Ti\n0.863382 0.074834 0.015027 O\n0.136618 0.074834 0.015027 O\n0.313031 0.145835 0.229366 O\n0.686969 0.145835 0.229366 O\n0.500000 0.367114 0.073737 O\n0.500000 0.033506 0.407301 O\n0.000000 0.299196 0.259626 O\n0.184100 0.522384 0.103165 O\n0.815900 0.522384 0.103165 O\n0.816737 0.188082 0.438807 O\n0.183263 0.188082 0.438807 O\n0.636682 0.590802 0.318037 O\n0.363318 0.590802 0.318037 O\n0.639000 0.259133 0.652511 O\n0.361000 0.259133 0.652511 O\n0.863037 0.742002 0.348836 O\n0.136963 0.742002 0.348836 O\n0.869886 0.414570 0.682842 O\n0.130114 0.414570 0.682842 O\n0.314548 0.479090 0.895452 O\n0.687990 0.815974 0.563407 O\n0.312010 0.815974 0.563407 O\n0.685452 0.479090 0.895452 O\n0.500000 0.702562 0.739707 O\n0.000000 0.950191 0.597643 O\n0.000000 0.625017 0.917311 O\n0.180723 0.848425 0.770060 O\n0.819277 0.848425 0.770060 O\n0.636605 0.924819 0.984130 O\n0.363395 0.924819 0.984130 O\n",
"nsites": 48,
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"elements": [
"Mg",
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],
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"volume": 563.8627051709246,
"volume_molar": 7.074292874695184,
"formula_full": "Mg5 Ti13 O30",
"formula_reduced": "Mg5Ti13O30",
"formula_anonymous": "A5B13C30",
"energy": -423.4294070100001,
"energy_per_atom": -8.821445979375001,
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"updated_at": "2021-11-28T01:36:09.789000Z",
"spacegroup": 6
},
{
"id": "mp-763184",
"created_at": "2022-09-04T14:42:47.686444Z",
"structure_string": "Li3 Cr3 Co1 O8\n1.0\n2.912885 5.059785 0.000000\n-2.912885 5.059785 0.000000\n0.000000 3.416361 4.855389\nLi Cr Co O\n3 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.267945 0.267945 0.215433 O\n0.761956 0.761956 0.222628 O\n0.753349 0.260408 0.213470 O\n0.739592 0.246651 0.786530 O\n0.260408 0.753349 0.213470 O\n0.246651 0.739592 0.786530 O\n0.238044 0.238044 0.777372 O\n0.732055 0.732055 0.784567 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.220174098657544,
"density_atomic": 0.10480495865018756,
"volume": 143.12299907551326,
"volume_molar": 5.746045642840604,
"formula_full": "Li3 Cr3 Co1 O8",
"formula_reduced": "Li3Cr3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -112.63299078,
"energy_per_atom": -7.508866052,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -99.50199078,
"band_gap": 0.5210999999999997,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.910000Z",
"spacegroup": 12
},
{
"id": "mp-656152",
"created_at": "2022-09-04T14:42:47.872886Z",
"structure_string": "Gd4 Cl6\n1.0\n3.837731 0.003925 0.791479\n1.449554 7.263190 2.718712\n0.003103 0.037450 9.730520\nGd Cl\n4 6\ndirect\n0.450766 0.746013 0.347185 Gd\n0.731116 0.789918 0.757419 Gd\n0.996101 0.999485 0.996997 Gd\n0.183269 0.531843 0.105267 Gd\n0.536755 0.132164 0.783046 Cl\n0.634163 0.404982 0.319185 Cl\n0.935203 0.575072 0.563910 Cl\n0.238480 0.966557 0.537519 Cl\n0.363668 0.105085 0.166705 Cl\n0.825105 0.421112 0.935433 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd",
"density": 5.161218727428096,
"density_atomic": 0.03692636450742553,
"volume": 270.8092208207797,
"volume_molar": 16.30851246888658,
"formula_full": "Gd4 Cl6",
"formula_reduced": "Gd2Cl3",
"formula_anonymous": "A2B3",
"energy": -89.41987886,
"energy_per_atom": -8.941987886,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.794000Z",
"spacegroup": 8
},
{
"id": "mp-1040986",
"created_at": "2022-09-04T14:42:47.880315Z",
"structure_string": "Mg6 Fe12 O24\n1.0\n3.024784 -5.239080 0.000000\n3.024784 5.239080 0.000000\n0.000000 0.000000 14.806437\nMg Fe O\n6 12 24\ndirect\n0.000000 0.000000 0.045183 Mg\n0.333333 0.666667 0.379329 Mg\n0.666667 0.333333 0.335587 Mg\n0.666667 0.333333 0.708608 Mg\n0.333333 0.666667 0.002060 Mg\n0.333333 0.666667 0.622605 Mg\n0.496394 0.992788 0.165884 Fe\n0.496394 0.503606 0.165884 Fe\n0.830782 0.661563 0.498677 Fe\n0.007212 0.503606 0.165884 Fe\n0.830782 0.169218 0.498677 Fe\n0.000000 0.000000 0.663477 Fe\n0.000000 0.000000 0.287470 Fe\n0.164931 0.329863 0.832294 Fe\n0.338437 0.169218 0.498677 Fe\n0.164931 0.835069 0.832294 Fe\n0.670137 0.835069 0.832294 Fe\n0.666667 0.333333 0.956484 Fe\n0.178888 0.357777 0.089654 O\n0.333333 0.666667 0.242241 O\n0.178888 0.821112 0.089654 O\n0.642223 0.821112 0.089654 O\n0.511631 0.023263 0.423762 O\n0.351759 0.175879 0.245453 O\n0.666667 0.333333 0.574993 O\n0.824121 0.175879 0.245453 O\n0.666667 0.333333 0.088982 O\n0.511631 0.488369 0.423762 O\n0.976737 0.488369 0.423762 O\n0.824121 0.648241 0.245453 O\n0.847077 0.694154 0.753543 O\n0.695694 0.847847 0.579750 O\n0.152153 0.847847 0.579750 O\n0.000000 0.000000 0.907560 O\n0.000000 0.000000 0.419641 O\n0.847077 0.152923 0.753543 O\n0.305846 0.152923 0.753543 O\n0.152153 0.304306 0.579750 O\n0.015100 0.507550 0.912498 O\n0.492450 0.507550 0.912498 O\n0.333333 0.666667 0.761317 O\n0.492450 0.984900 0.912498 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.246042319234027,
"density_atomic": 0.0894992373204133,
"volume": 469.2777419950202,
"volume_molar": 6.72870623292613,
"formula_full": "Mg6 Fe12 O24",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -317.25151516,
"energy_per_atom": -7.553607503809523,
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"energy_uncorrected": -273.69151516,
"band_gap": 1.4259000000000004,
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"updated_at": "2021-11-28T01:35:53.292000Z",
"spacegroup": 156
},
{
"id": "mp-1174517",
"created_at": "2022-09-04T14:42:47.883668Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.016057 0.000000 0.000000\n0.545895 5.977346 0.000000\n1.381565 1.630546 14.105851\nLi Mn Co O\n8 2 4 14\ndirect\n0.714221 0.358502 0.572581 Li\n0.285779 0.641498 0.427419 Li\n0.858986 0.927098 0.283805 Li\n0.141014 0.072902 0.716195 Li\n0.567992 0.790560 0.859199 Li\n0.000000 0.500000 0.000000 Li\n0.432008 0.209440 0.140801 Li\n0.000000 0.000000 0.000000 Li\n0.712937 0.852093 0.572967 Mn\n0.287063 0.147907 0.427033 Mn\n0.857444 0.431609 0.282576 Co\n0.431721 0.725276 0.136712 Co\n0.568279 0.274724 0.863288 Co\n0.142556 0.568391 0.717424 Co\n0.188228 0.607920 0.579419 O\n0.756962 0.898096 0.432695 O\n0.329680 0.193648 0.288450 O\n0.611786 0.332270 0.726597 O\n0.050019 0.055438 0.856918 O\n0.490857 0.741360 0.013435 O\n0.906638 0.478779 0.148084 O\n0.243038 0.101904 0.567305 O\n0.811772 0.392080 0.420581 O\n0.388214 0.667730 0.273403 O\n0.670320 0.806352 0.711550 O\n0.093362 0.521221 0.851916 O\n0.509143 0.258640 0.986565 O\n0.949981 0.944562 0.143082 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.081982541460704,
"density_atomic": 0.1101059525708295,
"volume": 254.30051097362806,
"volume_molar": 5.469405258653975,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.68736464,
"energy_per_atom": -6.488834451428572,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:10.748000Z",
"spacegroup": 2
},
{
"id": "mp-1100682",
"created_at": "2022-09-04T14:42:47.886104Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900851 8.476874 0.000000\n-2.900851 8.476874 0.000000\n0.000000 0.059364 5.864627\nLi Mn Co O\n9 2 5 16\ndirect\n0.878188 0.878188 0.251241 Li\n0.121306 0.121306 0.746255 Li\n0.755037 0.238611 0.994833 Li\n0.001784 0.505681 0.501815 Li\n0.621876 0.621876 0.749811 Li\n0.505681 0.001784 0.501815 Li\n0.376124 0.376124 0.249151 Li\n0.238611 0.755037 0.994833 Li\n0.877214 0.877214 0.751058 Li\n0.002951 0.500783 0.997565 Mn\n0.500783 0.002951 0.997565 Mn\n0.237318 0.751101 0.509439 Co\n0.751101 0.237318 0.509439 Co\n0.125067 0.125067 0.253173 Co\n0.376688 0.376688 0.748435 Co\n0.616273 0.616273 0.255849 Co\n0.751411 0.751411 0.224025 O\n0.001920 0.001920 0.741184 O\n0.601385 0.128057 0.979791 O\n0.884211 0.362048 0.478716 O\n0.504332 0.504332 0.741380 O\n0.362048 0.884211 0.478716 O\n0.253778 0.253778 0.223679 O\n0.128057 0.601385 0.979791 O\n0.996023 0.996023 0.261963 O\n0.246121 0.246121 0.774161 O\n0.895430 0.375268 0.023778 O\n0.146500 0.614586 0.514222 O\n0.745832 0.745831 0.777183 O\n0.614586 0.146500 0.514222 O\n0.507095 0.507095 0.251133 O\n0.375268 0.895430 0.023778 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.162523837372812,
"density_atomic": 0.1109477341340752,
"volume": 288.42409671322787,
"volume_molar": 5.427907840571598,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.39528215,
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"updated_at": "2021-11-28T01:35:51.169000Z",
"spacegroup": 8
},
{
"id": "mp-1181299",
"created_at": "2022-09-04T14:42:47.715835Z",
"structure_string": "Mg2 U2 S4 O42\n1.0\n4.162103 5.980192 0.000000\n-4.162103 5.980192 0.000000\n0.000000 2.077790 15.218170\nMg U S O\n2 2 4 42\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.578245 0.421755 0.250000 U\n0.421755 0.578245 0.750000 U\n0.195224 0.276859 0.157741 S\n0.723141 0.804776 0.342259 S\n0.804776 0.723141 0.842259 S\n0.276859 0.195224 0.657741 S\n0.281346 0.156876 0.081691 O\n0.843124 0.718654 0.418309 O\n0.718654 0.843124 0.918309 O\n0.156876 0.281346 0.581691 O\n0.353211 0.269903 0.212577 O\n0.730097 0.646789 0.287423 O\n0.646789 0.730097 0.787423 O\n0.269903 0.353211 0.712577 O\n0.036493 0.224880 0.208763 O\n0.775120 0.963507 0.291237 O\n0.963507 0.775120 0.791237 O\n0.224880 0.036493 0.708763 O\n0.091349 0.489045 0.121608 O\n0.510955 0.908651 0.378392 O\n0.908651 0.510955 0.878392 O\n0.489045 0.091349 0.621608 O\n0.644553 0.455264 0.132717 O\n0.544736 0.355447 0.367283 O\n0.355447 0.544736 0.867283 O\n0.455264 0.644553 0.632717 O\n0.348812 0.651188 0.250000 O\n0.651188 0.348812 0.750000 O\n0.956158 0.014698 0.073135 O\n0.985302 0.043842 0.426865 O\n0.043842 0.985302 0.926865 O\n0.014698 0.956158 0.573135 O\n0.307064 0.703572 0.050509 O\n0.296428 0.692936 0.449491 O\n0.692936 0.296428 0.949491 O\n0.703572 0.307064 0.550509 O\n0.332886 0.030075 0.900654 O\n0.969925 0.667114 0.599346 O\n0.667114 0.969925 0.099346 O\n0.030075 0.332886 0.400654 O\n0.865798 0.896017 0.102382 O\n0.103983 0.134202 0.397618 O\n0.134202 0.103983 0.897618 O\n0.896017 0.865798 0.602382 O\n0.267281 0.564152 0.032639 O\n0.435848 0.732719 0.467361 O\n0.732719 0.435848 0.967361 O\n0.564152 0.267281 0.532639 O\n",
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"density_atomic": 0.06600086482327099,
"volume": 757.565830900608,
"volume_molar": 9.12433613729964,
"formula_full": "Mg2 U2 S4 O42",
"formula_reduced": "MgUS2O21",
"formula_anonymous": "ABC2D21",
"energy": -292.86324843,
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"spacegroup": 15
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{
"id": "mp-626071",
"created_at": "2022-09-04T14:42:47.716137Z",
"structure_string": "Mo2 H1 O6\n1.0\n3.812339 0.000000 0.000000\n0.000000 3.843102 0.000000\n0.000000 1.907406 7.807193\nMo H O\n2 1 6\ndirect\n0.000000 0.091763 0.815315 Mo\n0.500000 0.917064 0.186744 Mo\n0.000000 0.461440 0.519766 H\n0.000000 0.944083 0.117734 O\n0.500000 0.060946 0.876852 O\n0.000000 0.590928 0.815216 O\n0.500000 0.422232 0.160104 O\n0.000000 0.203190 0.571329 O\n0.500000 0.796234 0.405259 O\n",
"nsites": 9,
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"elements": [
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"H",
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],
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"density": 4.193771448824422,
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"volume": 114.38480569403112,
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"formula_full": "Mo2 H1 O6",
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"energy": -70.46287944,
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{
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},
{
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{
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"structure_string": "K2 Sm2 Mg1 Mo4 O16\n1.0\n-4.036499 -5.085073 3.679627\n4.496284 -5.456948 -3.682656\n3.946175 5.081878 4.388379\nK Sm Mg Mo O\n2 2 1 4 16\ndirect\n0.355199 0.131427 0.196632 K\n0.555944 0.850451 0.748134 K\n0.004248 0.791420 0.250186 Sm\n0.987325 0.185570 0.730981 Sm\n0.686920 0.461057 0.621092 Mg\n0.937081 0.313485 0.260620 Mo\n0.086391 0.694466 0.745073 Mo\n0.522825 0.670393 0.226578 Mo\n0.476652 0.309070 0.782326 Mo\n0.659832 0.232525 0.062843 O\n0.358930 0.773058 0.944171 O\n0.616096 0.580557 0.417535 O\n0.399908 0.415545 0.591940 O\n0.748273 0.893039 0.369920 O\n0.257802 0.081510 0.624046 O\n0.046845 0.332886 0.102170 O\n0.928206 0.681557 0.891513 O\n0.054194 0.613707 0.446466 O\n0.925231 0.393112 0.548823 O\n0.674181 0.568118 0.050001 O\n0.316460 0.427103 0.957084 O\n0.980998 0.089617 0.247689 O\n0.035657 0.934797 0.784822 O\n0.341656 0.781450 0.294869 O\n0.677076 0.240508 0.687818 O\n",
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},
{
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"structure_string": "Mg14 Zr1 Ti1\n1.0\n6.414222 0.066682 0.000000\n-3.149363 5.454856 0.000000\n0.000000 0.000000 10.189174\nMg Zr Ti\n14 1 1\ndirect\n0.166178 0.333089 0.625000 Mg\n0.165816 0.832907 0.625000 Mg\n0.663316 0.329561 0.125000 Mg\n0.666050 0.333286 0.625000 Mg\n0.663316 0.833754 0.125000 Mg\n0.666050 0.832762 0.625000 Mg\n0.331149 0.163950 0.372192 Mg\n0.331149 0.163950 0.877808 Mg\n0.331149 0.667200 0.372192 Mg\n0.331149 0.667200 0.877808 Mg\n0.837052 0.168526 0.373881 Mg\n0.837052 0.168526 0.876119 Mg\n0.838859 0.669430 0.370273 Mg\n0.838859 0.669430 0.879727 Mg\n0.165917 0.332958 0.125000 Zr\n0.166938 0.833469 0.125000 Ti\n",
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],
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}
]
}