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{
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"results": [
{
"id": "mp-1209888",
"created_at": "2022-09-04T14:43:12.997350Z",
"structure_string": "Nd6 W2 Cl6 O12\n1.0\n4.683076 -8.111325 0.000000\n4.683076 8.111325 0.000000\n0.000000 0.000000 5.415755\nNd W Cl O\n6 2 6 12\ndirect\n0.909152 0.595779 0.750000 Nd\n0.090848 0.404221 0.250000 Nd\n0.686626 0.090848 0.750000 Nd\n0.313374 0.909152 0.250000 Nd\n0.404221 0.313374 0.750000 Nd\n0.595779 0.686626 0.250000 Nd\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n0.760048 0.808896 0.750000 Cl\n0.239952 0.191104 0.250000 Cl\n0.048848 0.239952 0.750000 Cl\n0.951152 0.760048 0.250000 Cl\n0.191104 0.951152 0.750000 Cl\n0.808896 0.048848 0.250000 Cl\n0.476833 0.840883 0.982656 O\n0.523167 0.159117 0.017344 O\n0.364050 0.523167 0.982656 O\n0.523167 0.159117 0.482656 O\n0.635950 0.476833 0.017344 O\n0.476833 0.840883 0.517344 O\n0.159117 0.635950 0.982656 O\n0.635950 0.476833 0.482656 O\n0.840883 0.364050 0.017344 O\n0.364050 0.523167 0.517344 O\n0.840883 0.364050 0.482656 O\n0.159117 0.635950 0.517344 O\n",
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"formula_full": "Nd6 W2 Cl6 O12",
"formula_reduced": "Nd3W(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -205.90234039,
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},
{
"id": "mp-867770",
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"structure_string": "Ba2 Hg6\n1.0\n3.708772 -6.423781 0.000000\n3.708772 6.423781 0.000000\n0.000000 0.000000 5.353782\nBa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.148160 0.296320 0.250000 Hg\n0.703680 0.851840 0.250000 Hg\n0.148160 0.851840 0.250000 Hg\n0.851840 0.703680 0.750000 Hg\n0.296320 0.148160 0.750000 Hg\n0.851840 0.148160 0.750000 Hg\n",
"nsites": 8,
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"elements": [
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"Hg"
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"density": 9.622080626508689,
"density_atomic": 0.03136017272803383,
"volume": 255.10063574517724,
"volume_molar": 19.20314920528681,
"formula_full": "Ba2 Hg6",
"formula_reduced": "BaHg3",
"formula_anonymous": "AB3",
"energy": -9.16936091,
"energy_per_atom": -1.14617011375,
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"band_gap": 0.0,
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"total_magnetization": 1.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.152000Z",
"spacegroup": 194
},
{
"id": "mp-1205505",
"created_at": "2022-09-04T14:43:13.960523Z",
"structure_string": "Er2 Si2 Ru4 C2\n1.0\n1.888596 -5.575620 0.000000\n1.888596 5.575620 0.000000\n0.000000 0.000000 7.142395\nEr Si Ru C\n2 2 4 2\ndirect\n0.546063 0.453937 0.250000 Er\n0.453937 0.546063 0.750000 Er\n0.267669 0.732331 0.250000 Si\n0.732331 0.267669 0.750000 Si\n0.836539 0.163461 0.056306 Ru\n0.163461 0.836539 0.943694 Ru\n0.163461 0.836539 0.556306 Ru\n0.836539 0.163461 0.443694 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Si",
"Ru",
"C"
],
"chemical_system": "C-Er-Ru-Si",
"density": 9.041111298531934,
"density_atomic": 0.0664804433426831,
"volume": 150.420176178031,
"volume_molar": 9.058514740881014,
"formula_full": "Er2 Si2 Ru4 C2",
"formula_reduced": "ErSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -81.51492075,
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"energy_uncorrected": -81.65692074999998,
"band_gap": 0.0,
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"total_magnetization": 4.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.728000Z",
"spacegroup": 63
},
{
"id": "mp-977264",
"created_at": "2022-09-04T14:43:14.006684Z",
"structure_string": "Pm2 Mg1\n1.0\n-1.908282 1.908282 6.379295\n1.908282 -1.908282 6.379295\n1.908282 1.908282 -6.379295\nPm Mg\n2 1\ndirect\n0.842961 0.842961 0.000000 Pm\n0.157039 0.157039 0.000000 Pm\n0.500000 0.500000 0.000000 Mg\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mg-Pm",
"density": 5.616717778480391,
"density_atomic": 0.03228519916917564,
"volume": 92.92183654435239,
"volume_molar": 18.65294597826007,
"formula_full": "Pm2 Mg1",
"formula_reduced": "Pm2Mg",
"formula_anonymous": "AB2",
"energy": -11.25773072,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.714000Z",
"spacegroup": 139
},
{
"id": "mp-1192752",
"created_at": "2022-09-04T14:43:14.026412Z",
"structure_string": "La2 Cl6 O14\n1.0\n0.650509 0.219338 7.528698\n-0.791696 7.263036 1.094628\n-7.905112 -1.317743 1.777782\nLa Cl O\n2 6 14\ndirect\n0.378189 0.739784 0.283487 La\n0.621811 0.260216 0.716513 La\n0.735178 0.312646 0.283784 Cl\n0.264822 0.687354 0.716216 Cl\n0.798384 0.791195 0.499329 Cl\n0.201616 0.208805 0.500671 Cl\n0.189161 0.396834 0.074394 Cl\n0.810839 0.603166 0.925606 Cl\n0.553706 0.431259 0.246864 O\n0.446294 0.568741 0.753136 O\n0.214736 0.038039 0.380032 O\n0.785264 0.961961 0.619968 O\n0.020072 0.007940 0.070103 O\n0.979928 0.992060 0.929897 O\n0.478193 0.922788 0.017597 O\n0.521807 0.077212 0.982403 O\n0.200197 0.608346 0.135823 O\n0.799803 0.391654 0.864177 O\n0.221861 0.640165 0.537965 O\n0.778139 0.359835 0.462035 O\n0.629237 0.811779 0.402910 O\n0.370763 0.188221 0.597090 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O",
"density": 2.649218535373913,
"density_atomic": 0.04912206896806551,
"volume": 447.86387182311694,
"volume_molar": 12.259542170170038,
"formula_full": "La2 Cl6 O14",
"formula_reduced": "LaCl3O7",
"formula_anonymous": "AB3C7",
"energy": -106.43260944,
"energy_per_atom": -4.837845883636363,
"energy_above_hull": null,
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"band_gap": 0.0893,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.950000Z",
"spacegroup": 2
},
{
"id": "mp-540633",
"created_at": "2022-09-04T14:43:14.032158Z",
"structure_string": "Rb2 Nb2 Ge6 O18\n1.0\n3.584593 -6.208697 0.000000\n3.584593 6.208697 0.000000\n0.000000 0.000000 10.329298\nRb Nb Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.076038 0.288095 0.250000 Ge\n0.212057 0.923962 0.250000 Ge\n0.711905 0.787943 0.250000 Ge\n0.711905 0.923962 0.750000 Ge\n0.212057 0.288095 0.750000 Ge\n0.076038 0.787943 0.750000 Ge\n0.264129 0.194822 0.250000 O\n0.930693 0.735871 0.250000 O\n0.805178 0.069307 0.250000 O\n0.805178 0.735871 0.750000 O\n0.930693 0.194822 0.750000 O\n0.264129 0.069307 0.750000 O\n0.101878 0.438234 0.110674 O\n0.336355 0.898122 0.389326 O\n0.561766 0.663645 0.389326 O\n0.561766 0.663645 0.110674 O\n0.336355 0.898122 0.110674 O\n0.561766 0.898122 0.889326 O\n0.336355 0.438234 0.889326 O\n0.101878 0.663645 0.889326 O\n0.336355 0.438234 0.610674 O\n0.101878 0.663645 0.610674 O\n0.101878 0.438234 0.389326 O\n0.561766 0.898122 0.610674 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ge",
"O"
],
"chemical_system": "Ge-Nb-O-Rb",
"density": 3.9026887921350624,
"density_atomic": 0.06089994643154942,
"volume": 459.77051936279713,
"volume_molar": 9.888581374646678,
"formula_full": "Rb2 Nb2 Ge6 O18",
"formula_reduced": "RbNb(GeO3)3",
"formula_anonymous": "ABC3D9",
"energy": -206.03422199,
"energy_per_atom": -7.358365071071428,
"energy_above_hull": null,
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"band_gap": 3.1728,
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"updated_at": "2021-11-28T01:36:09.902000Z",
"spacegroup": 188
},
{
"id": "mp-754687",
"created_at": "2022-09-04T14:43:14.035054Z",
"structure_string": "Li4 Mn3 Co2 Sb3 O16\n1.0\n3.048397 5.376703 0.000000\n-3.048397 5.376703 0.000000\n0.000000 0.136752 9.813941\nLi Mn Co Sb O\n4 3 2 3 16\ndirect\n0.662993 0.662993 0.124254 Li\n0.987259 0.987259 0.007285 Li\n0.995258 0.995258 0.493856 Li\n0.326567 0.326567 0.603275 Li\n0.831632 0.831632 0.783039 Mn\n0.169189 0.663291 0.284926 Mn\n0.663291 0.169189 0.284926 Mn\n0.673027 0.673027 0.488470 Co\n0.343111 0.343111 0.018627 Co\n0.337956 0.831125 0.784789 Sb\n0.831125 0.337956 0.784789 Sb\n0.171914 0.171914 0.284937 Sb\n0.320619 0.849088 0.398308 O\n0.514001 0.514001 0.667839 O\n0.653009 0.653009 0.903344 O\n0.012303 0.012303 0.677518 O\n0.010708 0.010708 0.185278 O\n0.849088 0.320619 0.398308 O\n0.511519 0.963419 0.670273 O\n0.963419 0.511519 0.670273 O\n0.154238 0.154238 0.898305 O\n0.846505 0.846505 0.388662 O\n0.035134 0.481036 0.163257 O\n0.481036 0.035134 0.163257 O\n0.325327 0.325327 0.400774 O\n0.164083 0.687197 0.893678 O\n0.478277 0.478277 0.176293 O\n0.687197 0.164083 0.893678 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.809181175698775,
"density_atomic": 0.08703561851082794,
"volume": 321.7073708336613,
"volume_molar": 6.919168109606524,
"formula_full": "Li4 Mn3 Co2 Sb3 O16",
"formula_reduced": "Li4Mn3Co2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.13144029,
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"updated_at": "2021-11-28T01:36:19.447000Z",
"spacegroup": 8
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{
"id": "mp-1246648",
"created_at": "2022-09-04T14:43:14.040642Z",
"structure_string": "Zr2 Zn8 N8\n1.0\n5.563692 0.173114 -0.453493\n2.243057 5.175910 0.322708\n0.998513 2.972961 8.235099\nZr Zn N\n2 8 8\ndirect\n0.766953 0.740374 0.808961 Zr\n0.233047 0.259626 0.191039 Zr\n0.667549 0.628809 0.212819 Zn\n0.332451 0.371191 0.787181 Zn\n0.800240 0.115328 0.068376 Zn\n0.199760 0.884672 0.931624 Zn\n0.767945 0.466745 0.554115 Zn\n0.232055 0.533255 0.445885 Zn\n0.267826 0.925074 0.555930 Zn\n0.732174 0.074926 0.444070 Zn\n0.960712 0.670131 0.603215 N\n0.039288 0.329869 0.396785 N\n0.896738 0.758880 0.033372 N\n0.103262 0.241120 0.966628 N\n0.415541 0.690000 0.798708 N\n0.584459 0.310000 0.201292 N\n0.402452 0.803026 0.348972 N\n0.597548 0.196974 0.651028 N\n",
"nsites": 18,
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"elements": [
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"Zn",
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],
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"density": 5.956227854598846,
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"volume": 227.98741814177617,
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"formula_full": "Zr2 Zn8 N8",
"formula_reduced": "Zr(ZnN)4",
"formula_anonymous": "AB4C4",
"energy": -101.06806697,
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"updated_at": "2021-11-28T01:36:06.934000Z",
"spacegroup": 2
},
{
"id": "mp-1023143",
"created_at": "2022-09-04T14:43:12.999871Z",
"structure_string": "Ca2 Mg12 Cd2\n1.0\n5.201637 0.000000 0.000000\n0.000000 6.629842 0.000000\n0.000000 0.000000 11.442987\nCa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.330959 Ca\n0.000000 0.000000 0.830959 Ca\n0.000000 0.253289 0.081643 Mg\n0.000000 0.746711 0.081643 Mg\n0.000000 0.500000 0.836008 Mg\n0.500000 0.256953 0.919391 Mg\n0.500000 0.743047 0.919391 Mg\n0.500000 0.500000 0.666952 Mg\n0.000000 0.753289 0.581643 Mg\n0.000000 0.246711 0.581643 Mg\n0.000000 0.000000 0.336008 Mg\n0.500000 0.756953 0.419391 Mg\n0.500000 0.243047 0.419391 Mg\n0.500000 0.000000 0.166952 Mg\n0.500000 0.500000 0.164012 Cd\n0.500000 0.000000 0.664012 Cd\n",
"nsites": 16,
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"elements": [
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"Mg",
"Cd"
],
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"density": 2.510599183139686,
"density_atomic": 0.04054500498602657,
"volume": 394.623209579435,
"volume_molar": 14.852978220314611,
"formula_full": "Ca2 Mg12 Cd2",
"formula_reduced": "CaMg6Cd",
"formula_anonymous": "ABC6",
"energy": -25.57389806,
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"spacegroup": 38
},
{
"id": "mp-765293",
"created_at": "2022-09-04T14:43:13.008110Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n5.699314 0.009411 0.009479\n-2.841507 4.921635 -0.018957\n0.014859 -0.025737 9.317364\nLi Cr Co O\n4 2 6 16\ndirect\n0.331536 0.663984 0.891858 Li\n0.000536 0.999870 0.998421 Li\n0.999463 0.999333 0.498421 Li\n0.668464 0.332448 0.391858 Li\n0.335459 0.672095 0.485437 Cr\n0.664541 0.336636 0.985436 Cr\n0.170195 0.830094 0.214852 Co\n0.169496 0.336099 0.212198 Co\n0.664110 0.830674 0.212115 Co\n0.335890 0.166564 0.712115 Co\n0.829805 0.659900 0.714852 Co\n0.830504 0.166603 0.712198 Co\n0.167713 0.844289 0.606379 O\n0.038978 0.515242 0.333952 O\n0.334327 0.665738 0.108009 O\n0.000115 0.000407 0.310442 O\n0.999885 0.000290 0.810442 O\n0.162423 0.324504 0.608177 O\n0.485361 0.962088 0.333169 O\n0.480826 0.519723 0.332376 O\n0.323721 0.167742 0.106537 O\n0.676279 0.844020 0.606537 O\n0.514639 0.476727 0.833169 O\n0.519174 0.038897 0.832376 O\n0.665673 0.331411 0.608009 O\n0.832287 0.676577 0.106379 O\n0.961022 0.476264 0.833952 O\n0.837577 0.162081 0.108177 O\n",
"nsites": 28,
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"Cr",
"Co",
"O"
],
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"volume": 261.5979077709948,
"volume_molar": 5.626355082565817,
"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -195.62871935,
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"spacegroup": 186
},
{
"id": "mp-25827",
"created_at": "2022-09-04T14:43:13.024157Z",
"structure_string": "Li2 Mo4 P6 O22\n1.0\n4.481410 5.935696 0.000000\n-4.481410 5.935696 0.000000\n0.000000 3.962219 8.065003\nLi Mo P O\n2 4 6 22\ndirect\n0.990984 0.513496 0.263604 Li\n0.486504 0.009016 0.736396 Li\n0.361311 0.881917 0.202275 Mo\n0.881261 0.362572 0.702961 Mo\n0.118083 0.638689 0.797725 Mo\n0.637428 0.118739 0.297039 Mo\n0.321145 0.451046 0.467803 P\n0.955424 0.044576 0.500000 P\n0.451078 0.322685 0.966315 P\n0.548954 0.678855 0.532197 P\n0.677315 0.548922 0.033685 P\n0.043590 0.956410 0.000000 P\n0.109831 0.013536 0.342063 O\n0.014041 0.111583 0.841764 O\n0.382474 0.240816 0.462660 O\n0.149617 0.472466 0.624595 O\n0.888417 0.985959 0.158236 O\n0.986464 0.890169 0.657937 O\n0.617550 0.757002 0.043109 O\n0.849467 0.528803 0.876510 O\n0.722493 0.399361 0.190066 O\n0.255545 0.956251 0.999949 O\n0.759184 0.617526 0.537340 O\n0.499771 0.500229 0.000000 O\n0.527534 0.850383 0.375405 O\n0.401691 0.725793 0.688840 O\n0.955257 0.256736 0.500303 O\n0.043749 0.744455 0.000051 O\n0.600639 0.277507 0.809934 O\n0.471197 0.150533 0.123490 O\n0.498565 0.501435 0.500000 O\n0.242998 0.382450 0.956891 O\n0.743264 0.044743 0.499697 O\n0.274207 0.598309 0.311160 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-Mo-O-P",
"density": 3.620418211538645,
"density_atomic": 0.07924248001194656,
"volume": 429.06279554696135,
"volume_molar": 7.599636910773243,
"formula_full": "Li2 Mo4 P6 O22",
"formula_reduced": "LiMo2P3O11",
"formula_anonymous": "AB2C3D11",
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"formation_energy": null,
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"energy_uncorrected": -244.72353949,
"band_gap": 3.1175,
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"is_magnetic": true,
"total_magnetization": 12.0023738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.160000Z",
"spacegroup": 5
},
{
"id": "mp-560564",
"created_at": "2022-09-04T14:43:13.063524Z",
"structure_string": "Ti6 In2 Si2 P12 O49\n1.0\n15.277107 -4.293568 0.000000\n15.277107 4.293568 0.000000\n14.070417 0.000000 7.338125\nTi In Si P O\n6 2 2 12 49\ndirect\n0.655971 0.655971 0.655971 Ti\n0.069465 0.069465 0.069465 Ti\n0.243972 0.243972 0.243972 Ti\n0.756028 0.756028 0.756028 Ti\n0.930535 0.930535 0.930535 Ti\n0.344029 0.344029 0.344029 Ti\n0.827068 0.827068 0.827068 In\n0.172932 0.172932 0.172932 In\n0.535625 0.535625 0.535625 Si\n0.464375 0.464375 0.464375 Si\n0.415795 0.123595 0.827913 P\n0.123595 0.827913 0.415795 P\n0.876405 0.172087 0.584205 P\n0.421862 0.706206 0.993168 P\n0.993168 0.421862 0.706206 P\n0.584205 0.876405 0.172087 P\n0.006832 0.578138 0.293794 P\n0.293794 0.006832 0.578138 P\n0.172087 0.584205 0.876405 P\n0.578138 0.293794 0.006832 P\n0.706206 0.993168 0.421862 P\n0.827913 0.415795 0.123595 P\n0.464284 0.268856 0.619468 O\n0.808433 0.084349 0.650641 O\n0.138228 0.955902 0.766001 O\n0.619468 0.464284 0.268856 O\n0.826641 0.599511 0.944025 O\n0.650641 0.808433 0.084349 O\n0.907987 0.280751 0.099343 O\n0.400489 0.055975 0.173359 O\n0.260839 0.168156 0.525297 O\n0.380532 0.535716 0.731144 O\n0.159622 0.422468 0.521485 O\n0.173359 0.400489 0.055975 O\n0.525297 0.260839 0.168156 O\n0.955902 0.766001 0.138228 O\n0.092013 0.719249 0.900657 O\n0.599511 0.944025 0.826641 O\n0.577532 0.478515 0.840378 O\n0.739161 0.831844 0.474703 O\n0.915651 0.349359 0.191567 O\n0.731144 0.380532 0.535716 O\n0.422468 0.521485 0.159622 O\n0.168156 0.525297 0.260839 O\n0.535716 0.731144 0.380532 O\n0.840378 0.577532 0.478515 O\n0.084349 0.650641 0.808433 O\n0.055975 0.173359 0.400489 O\n0.268856 0.619468 0.464284 O\n0.434665 0.293619 0.063804 O\n0.099343 0.907987 0.280751 O\n0.936196 0.565335 0.706381 O\n0.500000 0.500000 0.500000 O\n0.233999 0.861772 0.044098 O\n0.719249 0.900657 0.092013 O\n0.478515 0.840378 0.577532 O\n0.349359 0.191567 0.915651 O\n0.766001 0.138228 0.955902 O\n0.900657 0.092013 0.719249 O\n0.063804 0.434665 0.293619 O\n0.280751 0.099343 0.907987 O\n0.044098 0.233999 0.861772 O\n0.565335 0.706381 0.936196 O\n0.706381 0.936196 0.565335 O\n0.831844 0.474703 0.739161 O\n0.191567 0.915651 0.349359 O\n0.521485 0.159622 0.422468 O\n0.861772 0.044098 0.233999 O\n0.474703 0.739161 0.831844 O\n0.944025 0.826641 0.599511 O\n0.293619 0.063804 0.434665 O\n",
"nsites": 71,
"nelements": 5,
"elements": [
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"In",
"Si",
"P",
"O"
],
"chemical_system": "In-O-P-Si-Ti",
"density": 2.9818466522557845,
"density_atomic": 0.07375369478979513,
"volume": 962.6636360707973,
"volume_molar": 8.16520552246726,
"formula_full": "Ti6 In2 Si2 P12 O49",
"formula_reduced": "Ti6In2Si2P12O49",
"formula_anonymous": "A2B2C6D12E49",
"energy": -579.89115453,
"energy_per_atom": -8.16748104971831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -546.22815453,
"band_gap": 2.6337,
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"is_magnetic": false,
"total_magnetization": 0.0028482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.008000Z",
"spacegroup": 148
}
]
}