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{
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"results": [
{
"id": "mp-1340134",
"created_at": "2022-09-04T14:44:31.247529Z",
"structure_string": "Ba2 Tl2 Zn3 Ni4 O12\n1.0\n1.859969 23.351009 0.000000\n-1.859969 23.351009 0.000000\n0.000000 0.273376 3.608939\nBa Tl Zn Ni O\n2 2 3 4 12\ndirect\n0.843692 0.843692 0.166396 Ba\n0.158562 0.158562 0.838537 Ba\n0.277887 0.277887 0.722953 Tl\n0.725265 0.725265 0.274882 Tl\n0.926804 0.926804 0.066902 Zn\n0.069494 0.069494 0.928769 Zn\n0.998928 0.998928 0.999917 Zn\n0.462276 0.462276 0.531602 Ni\n0.602268 0.602268 0.395761 Ni\n0.396255 0.396255 0.610207 Ni\n0.532188 0.532188 0.467945 Ni\n0.620997 0.620997 0.877053 O\n0.480542 0.480542 0.012037 O\n0.771295 0.771295 0.229687 O\n0.019821 0.019821 0.479330 O\n0.232150 0.232150 0.766917 O\n0.883317 0.883317 0.628452 O\n0.408549 0.408549 0.098143 O\n0.681131 0.681131 0.316377 O\n0.089095 0.089095 0.409209 O\n0.949317 0.949317 0.544761 O\n0.550995 0.550995 0.949413 O\n0.322267 0.322267 0.684750 O\n",
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],
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"volume": 313.4879806115994,
"volume_molar": 8.208124981787838,
"formula_full": "Ba2 Tl2 Zn3 Ni4 O12",
"formula_reduced": "Ba2Tl2Zn3(NiO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -128.64628663000002,
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"spacegroup": 8
},
{
"id": "mp-760033",
"created_at": "2022-09-04T14:44:30.363256Z",
"structure_string": "Li7 Mn4 P6 O24\n1.0\n8.412715 0.000000 0.000000\n4.128240 7.386733 0.000000\n4.051756 2.215076 7.702043\nLi Mn P O\n7 4 6 24\ndirect\n0.730447 0.335841 0.854344 Li\n0.333403 0.070069 0.860502 Li\n0.540649 0.551501 0.369180 Li\n0.924456 0.268099 0.137267 Li\n0.078087 0.729219 0.860459 Li\n0.669822 0.930306 0.136849 Li\n0.269094 0.670966 0.137493 Li\n0.347805 0.346353 0.956923 Mn\n0.662749 0.659851 0.021247 Mn\n0.847663 0.851277 0.442074 Mn\n0.151571 0.144893 0.561256 Mn\n0.454320 0.748467 0.749721 P\n0.753228 0.042291 0.746128 P\n0.955496 0.542951 0.257553 P\n0.049060 0.448112 0.748380 P\n0.245915 0.959294 0.256041 P\n0.538227 0.255633 0.250830 P\n0.869902 0.150870 0.723916 O\n0.862790 0.439745 0.902650 O\n0.496478 0.534514 0.799141 O\n0.447523 0.793130 0.905490 O\n0.799243 0.857992 0.897628 O\n0.998158 0.397596 0.420582 O\n0.251198 0.865645 0.731410 O\n0.606877 0.802274 0.583468 O\n0.536143 0.160703 0.799467 O\n0.818182 0.509381 0.212543 O\n0.809222 0.999471 0.575933 O\n0.151506 0.245247 0.723300 O\n0.855987 0.749959 0.274923 O\n0.181082 0.007023 0.424831 O\n0.179195 0.479418 0.807659 O\n0.460107 0.827619 0.217469 O\n0.396505 0.187443 0.415863 O\n0.746048 0.134327 0.254472 O\n0.012621 0.604113 0.588178 O\n0.212619 0.141904 0.099228 O\n0.534855 0.224571 0.087577 O\n0.496771 0.466695 0.215459 O\n0.141320 0.548311 0.097539 O\n0.124144 0.857151 0.273914 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
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"Mn",
"P",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.907939194324543,
"density_atomic": 0.08566222290505084,
"volume": 478.6240493133707,
"volume_molar": 7.030100966064146,
"formula_full": "Li7 Mn4 P6 O24",
"formula_reduced": "Li7Mn4(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -306.79759913000004,
"energy_per_atom": -7.482868271463415,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.546000Z",
"spacegroup": 1
},
{
"id": "mp-758095",
"created_at": "2022-09-04T14:44:30.934892Z",
"structure_string": "Li4 Ni6 O12\n1.0\n-2.764542 5.045163 0.065196\n2.762460 1.744355 4.856121\n2.864544 3.355186 -4.864649\nLi Ni O\n4 6 12\ndirect\n0.175824 0.807525 0.310019 Li\n0.675822 0.807525 0.310020 Li\n0.824179 0.192451 0.689943 Li\n0.324181 0.192451 0.689942 Li\n0.500000 0.999995 0.000003 Ni\n0.163927 0.332089 0.330976 Ni\n0.836075 0.667918 0.669033 Ni\n0.000000 0.999995 0.000003 Ni\n0.663925 0.332089 0.330977 Ni\n0.336075 0.667918 0.669032 Ni\n0.236892 0.215190 0.017301 O\n0.736898 0.215187 0.017303 O\n0.763106 0.784814 0.982705 O\n0.263100 0.784817 0.982703 O\n0.904553 0.084348 0.306101 O\n0.404546 0.084347 0.306110 O\n0.095442 0.915658 0.693911 O\n0.595450 0.915660 0.693902 O\n0.077709 0.423636 0.640199 O\n0.577720 0.423642 0.640188 O\n0.922293 0.576375 0.359809 O\n0.422282 0.576368 0.359820 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.593187803238459,
"density_atomic": 0.10640318510285685,
"volume": 206.7607278742008,
"volume_molar": 5.659737304084058,
"formula_full": "Li4 Ni6 O12",
"formula_reduced": "Li2(NiO2)3",
"formula_anonymous": "A2B3C6",
"energy": -130.18798979,
"energy_per_atom": -5.917635899545454,
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"updated_at": "2021-11-28T01:36:44.389000Z",
"spacegroup": 2
},
{
"id": "mp-1030676",
"created_at": "2022-09-04T14:44:30.166344Z",
"structure_string": "Na1 Mg6 Bi1 O8\n1.0\n8.906477 0.000000 0.000000\n0.000000 4.470977 0.000000\n0.000000 0.000000 4.470977\nNa Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266047 0.000000 0.500000 Mg\n0.733953 0.000000 0.500000 Mg\n0.266047 0.500000 0.000000 Mg\n0.733953 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Bi\n0.269579 0.000000 0.000000 O\n0.730421 0.000000 0.000000 O\n0.269657 0.500000 0.500000 O\n0.730343 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",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Na-O",
"density": 4.717513201694196,
"density_atomic": 0.08986884506442018,
"volume": 178.0372273453699,
"volume_molar": 6.701032772462116,
"formula_full": "Na1 Mg6 Bi1 O8",
"formula_reduced": "NaMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -95.56307703,
"energy_per_atom": -5.972692314375,
"energy_above_hull": null,
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"energy_uncorrected": -90.06707703,
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"updated_at": "2021-11-28T01:36:42.062000Z",
"spacegroup": 123
},
{
"id": "mp-1209668",
"created_at": "2022-09-04T14:44:31.144721Z",
"structure_string": "Sr6 H10 Os4 O16\n1.0\n5.715146 -0.112582 -1.369256\n-3.745487 8.632115 -3.364704\n0.239051 0.052545 10.917478\nSr H Os O\n6 10 4 16\ndirect\n0.186704 0.241156 0.653276 Sr\n0.813296 0.758844 0.346724 Sr\n0.608345 0.353392 0.402378 Sr\n0.391655 0.646608 0.597622 Sr\n0.256415 0.864447 0.081135 Sr\n0.743585 0.135553 0.918865 Sr\n0.304497 0.989789 0.687658 H\n0.695503 0.010211 0.312342 H\n0.006683 0.241531 0.371912 H\n0.993317 0.758469 0.628088 H\n0.084483 0.430958 0.834995 H\n0.915517 0.569042 0.165005 H\n0.239133 0.328581 0.142529 H\n0.760867 0.671419 0.857471 H\n0.255185 0.752517 0.388332 H\n0.744815 0.247483 0.611668 H\n0.948474 0.057260 0.255110 Os\n0.051526 0.942740 0.744890 Os\n0.180107 0.574462 0.264025 Os\n0.819893 0.425538 0.735975 Os\n0.103342 0.361483 0.114543 O\n0.896658 0.638517 0.885457 O\n0.727615 0.086995 0.135552 O\n0.272385 0.913005 0.864448 O\n0.490031 0.559387 0.378751 O\n0.509969 0.440613 0.621249 O\n0.016680 0.489552 0.642497 O\n0.983320 0.510448 0.357503 O\n0.239610 0.128617 0.203726 O\n0.760390 0.871383 0.796274 O\n0.346327 0.684078 0.186816 O\n0.653673 0.315922 0.813184 O\n0.123269 0.056535 0.415503 O\n0.876731 0.943465 0.584497 O\n0.133452 0.158326 0.844563 O\n0.866548 0.841674 0.155437 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"Os",
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],
"chemical_system": "H-O-Os-Sr",
"density": 4.790726422836143,
"density_atomic": 0.06689050583398536,
"volume": 538.192970006056,
"volume_molar": 9.0029828372748,
"formula_full": "Sr6 H10 Os4 O16",
"formula_reduced": "Sr3H5(OsO4)2",
"formula_anonymous": "A2B3C5D8",
"energy": -225.16386754,
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"updated_at": "2021-11-28T01:36:42.310000Z",
"spacegroup": 2
},
{
"id": "mp-1245382",
"created_at": "2022-09-04T14:44:31.248123Z",
"structure_string": "Ca28 V4 N24\n1.0\n11.135061 -0.000000 0.000000\n-0.000000 6.327638 0.000000\n0.000000 0.000000 12.927238\nCa V N\n28 4 24\ndirect\n0.035790 0.729105 0.980682 Ca\n0.464210 0.770895 0.480682 Ca\n0.535790 0.770895 0.019318 Ca\n0.964210 0.729105 0.519318 Ca\n0.964210 0.270895 0.019318 Ca\n0.535790 0.229105 0.519318 Ca\n0.464210 0.229105 0.980682 Ca\n0.035790 0.270895 0.480682 Ca\n0.231503 0.841307 0.628467 Ca\n0.268497 0.658693 0.128467 Ca\n0.731503 0.658693 0.371533 Ca\n0.768497 0.841307 0.871533 Ca\n0.768497 0.158693 0.371533 Ca\n0.731503 0.341307 0.871533 Ca\n0.268497 0.341307 0.628467 Ca\n0.231503 0.158693 0.128467 Ca\n0.286740 0.609902 0.880429 Ca\n0.213260 0.890098 0.380429 Ca\n0.786740 0.890098 0.119571 Ca\n0.713260 0.609902 0.619571 Ca\n0.713260 0.390098 0.119571 Ca\n0.786740 0.109902 0.619571 Ca\n0.213260 0.109902 0.880429 Ca\n0.286740 0.390098 0.380429 Ca\n0.000000 0.451325 0.750000 Ca\n0.500000 0.048675 0.250000 Ca\n0.000000 0.548675 0.250000 Ca\n0.500000 0.951325 0.750000 Ca\n0.000000 0.950134 0.750000 V\n0.500000 0.549866 0.250000 V\n0.000000 0.049866 0.250000 V\n0.500000 0.450134 0.750000 V\n0.121580 0.777210 0.799672 N\n0.378420 0.722790 0.299672 N\n0.621580 0.722790 0.200328 N\n0.878420 0.777210 0.700328 N\n0.878420 0.222790 0.200328 N\n0.621580 0.277210 0.700328 N\n0.378420 0.277210 0.799672 N\n0.121580 0.222790 0.299672 N\n0.163046 0.587770 0.504376 N\n0.336954 0.912230 0.004376 N\n0.663046 0.912230 0.495624 N\n0.836954 0.587770 0.995624 N\n0.836954 0.412230 0.495624 N\n0.663046 0.087770 0.995624 N\n0.336954 0.087770 0.504376 N\n0.163046 0.412230 0.004376 N\n0.435967 0.618397 0.648322 N\n0.064033 0.881603 0.148322 N\n0.935967 0.881603 0.351678 N\n0.564033 0.618397 0.851678 N\n0.564033 0.381603 0.351678 N\n0.935967 0.118397 0.851678 N\n0.064033 0.118397 0.648322 N\n0.435967 0.381603 0.148322 N\n",
"nsites": 56,
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"elements": [
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"V",
"N"
],
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"density": 3.0301846811576474,
"density_atomic": 0.061482009885373605,
"volume": 910.8355452986295,
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"formula_full": "Ca28 V4 N24",
"formula_reduced": "Ca7VN6",
"formula_anonymous": "AB6C7",
"energy": -353.3883736,
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"updated_at": "2021-11-28T01:36:44.931000Z",
"spacegroup": 60
},
{
"id": "mp-1353926",
"created_at": "2022-09-04T14:44:29.843068Z",
"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n7.152685 0.000000 0.000000\n-1.781450 9.419912 0.000000\n-1.779014 -5.031796 7.963406\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.675917 0.363258 0.068143 Li\n0.323547 0.863269 0.318034 Li\n0.677027 0.363103 0.569060 Li\n0.323542 0.863098 0.818438 Li\n0.728550 0.999396 0.756838 V\n0.271445 0.499224 0.494032 V\n0.732055 0.999266 0.257802 Fe\n0.267891 0.499369 0.992467 Fe\n0.477963 0.180520 0.348166 P\n0.478800 0.180368 0.849490 P\n0.914541 0.783532 0.671398 P\n0.914331 0.783966 0.171254 P\n0.085273 0.283329 0.294902 P\n0.085817 0.283905 0.795059 P\n0.521618 0.681153 0.220176 P\n0.521670 0.679897 0.721180 P\n0.915713 0.933524 0.190547 O\n0.605884 0.178181 0.015248 O\n0.508041 0.845369 0.207861 O\n0.883860 0.193850 0.279058 O\n0.853541 0.824261 0.488807 O\n0.517699 0.037851 0.333609 O\n0.492094 0.345410 0.197040 O\n0.494222 0.343787 0.698463 O\n0.394912 0.678271 0.556831 O\n0.394297 0.678783 0.056751 O\n0.082694 0.434018 0.625924 O\n0.083074 0.432803 0.125969 O\n0.246194 0.152924 0.344142 O\n0.753706 0.652880 0.752838 O\n0.753456 0.653174 0.252833 O\n0.918600 0.933330 0.690717 O\n0.604960 0.178917 0.514055 O\n0.505650 0.843740 0.707502 O\n0.482236 0.537067 0.878729 O\n0.482301 0.538462 0.378284 O\n0.147707 0.324935 0.937121 O\n0.147135 0.322774 0.437688 O\n0.115288 0.696317 0.274706 O\n0.115899 0.693720 0.777244 O\n0.885086 0.195899 0.779354 O\n0.851476 0.823461 0.988638 O\n0.517623 0.037725 0.833795 O\n0.246665 0.153076 0.844229 O\n",
"nsites": 44,
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"density_atomic": 0.08200453558173236,
"volume": 536.5556879002874,
"volume_molar": 7.343667904804907,
"formula_full": "Li4 V2 Fe2 P8 O28",
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"spacegroup": 1
},
{
"id": "mp-1028386",
"created_at": "2022-09-04T14:44:40.189323Z",
"structure_string": "Hf1 Mg14 Co1\n1.0\n6.295180 0.000000 -0.000000\n-3.147590 5.451785 -0.000000\n-0.000000 0.000000 10.017632\nHf Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.162433 0.831216 0.125000 Mg\n0.175788 0.837894 0.625000 Mg\n0.668784 0.337567 0.125000 Mg\n0.662106 0.324212 0.625000 Mg\n0.668784 0.831216 0.125000 Mg\n0.662106 0.837894 0.625000 Mg\n0.326157 0.173843 0.363433 Mg\n0.326157 0.173843 0.886567 Mg\n0.326157 0.652315 0.363433 Mg\n0.326157 0.652315 0.886567 Mg\n0.847685 0.173843 0.363433 Mg\n0.847685 0.173843 0.886567 Mg\n0.833333 0.666667 0.382138 Mg\n0.833333 0.666667 0.867862 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.790194013311368,
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"volume": 343.8048086369476,
"volume_molar": 12.940255947353515,
"formula_full": "Hf1 Mg14 Co1",
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"formula_anonymous": "ABC14",
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{
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{
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{
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{
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}