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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12181",
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"results": [
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-1227192",
"created_at": "2022-09-04T14:39:07.915910Z",
"structure_string": "Ca4 Si3 B5 O20\n1.0\n4.955114 0.000000 0.000000\n-0.018128 7.640013 0.000000\n-0.315607 -0.005689 9.462860\nCa Si B O\n4 3 5 20\ndirect\n0.997504 0.378724 0.824161 Ca\n0.002697 0.884913 0.673530 Ca\n0.003880 0.610503 0.174041 Ca\n0.995254 0.118845 0.332609 Ca\n0.524857 0.743370 0.910732 Si\n0.530251 0.755860 0.413954 Si\n0.471340 0.256483 0.085840 Si\n0.548056 0.099904 0.820609 B\n0.442253 0.590623 0.667851 B\n0.433001 0.906572 0.169650 B\n0.559588 0.398967 0.337573 B\n0.494424 0.252056 0.587187 B\n0.269752 0.127991 0.558678 O\n0.765765 0.606615 0.950293 O\n0.761425 0.898391 0.454506 O\n0.243014 0.401741 0.047177 O\n0.255244 0.100192 0.800012 O\n0.735420 0.602288 0.695344 O\n0.728193 0.901244 0.196462 O\n0.267187 0.394549 0.309514 O\n0.358403 0.406684 0.649430 O\n0.657709 0.919851 0.839409 O\n0.671652 0.578214 0.352782 O\n0.321840 0.081933 0.149076 O\n0.642236 0.206367 0.945032 O\n0.348578 0.704222 0.550809 O\n0.352288 0.792336 0.049896 O\n0.638124 0.288000 0.458096 O\n0.681329 0.175579 0.695154 O\n0.300893 0.657874 0.794958 O\n0.301298 0.832532 0.297660 O\n0.696542 0.326576 0.207975 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Si",
"B",
"O"
],
"chemical_system": "B-Ca-O-Si",
"density": 2.8674570644049955,
"density_atomic": 0.08932639665998217,
"volume": 358.23677206869644,
"volume_molar": 6.7417258337678945,
"formula_full": "Ca4 Si3 B5 O20",
"formula_reduced": "Ca4Si3(BO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -248.6867718,
"energy_per_atom": -7.77146161875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.9467718,
"band_gap": 0.137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0022571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.217000Z",
"spacegroup": 1
},
{
"id": "mp-1233237",
"created_at": "2022-09-04T14:39:06.916947Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.615434 4.817904 -2.917624\n4.980436 5.170972 -2.973366\n-0.147145 -5.006704 -2.959612\nMg Fe O F\n1 8 14 2\ndirect\n0.742587 0.735543 0.972569 Mg\n0.746820 0.235702 0.500665 Fe\n0.477667 0.022450 0.975576 Fe\n0.241443 0.263606 0.530003 Fe\n0.729615 0.782688 0.475059 Fe\n0.503726 0.468660 0.036095 Fe\n0.976162 0.033235 0.982500 Fe\n0.233452 0.755055 0.504725 Fe\n0.034427 0.466331 0.052519 Fe\n0.974717 0.184309 0.346568 O\n0.922949 0.228676 0.839697 O\n0.563410 0.265792 0.174309 O\n0.302996 0.031379 0.654077 O\n0.519487 0.319197 0.685155 O\n0.759754 0.565614 0.163329 O\n0.716217 0.932162 0.824855 O\n0.234551 0.427011 0.881663 O\n0.474711 0.679120 0.343538 O\n0.669806 0.966333 0.291129 O\n0.192689 0.476102 0.393423 O\n0.432243 0.765942 0.837606 O\n0.046522 0.737231 0.166166 O\n0.004864 0.829462 0.656034 O\n0.808394 0.520602 0.681951 F\n0.264863 0.076316 0.161739 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.3012700158628006,
"density_atomic": 0.08833890295405866,
"volume": 283.00102405620146,
"volume_molar": 6.817088008362364,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -182.67915748,
"energy_per_atom": -7.3071662991999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.08915748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.838000Z",
"spacegroup": 1
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
"energy_per_atom": -7.637864069886365,
"energy_above_hull": null,
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"band_gap": 0.4067,
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"is_magnetic": true,
"total_magnetization": 31.9964036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-1044866",
"created_at": "2022-09-04T14:39:07.234592Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n5.979838 0.000000 0.000000\n-2.320701 5.581634 0.000000\n-1.723721 -1.712493 21.019066\nZn Sb O\n6 12 24\ndirect\n0.876966 0.173223 0.937450 Zn\n0.509473 0.511784 0.584438 Zn\n0.456255 0.474570 0.030105 Zn\n0.179303 0.780350 0.302448 Zn\n0.794496 0.179248 0.715967 Zn\n0.422575 0.462303 0.368508 Zn\n0.803910 0.640701 0.834842 Sb\n0.307479 0.702305 0.907320 Sb\n0.468058 0.949419 0.457032 Sb\n0.341268 0.146339 0.817803 Sb\n0.116546 0.776454 0.690781 Sb\n0.922246 0.088748 0.570330 Sb\n0.230802 0.215809 0.213770 Sb\n0.972152 0.513478 0.456505 Sb\n0.581535 0.800300 0.177877 Sb\n0.848029 0.168184 0.324296 Sb\n0.834926 0.315375 0.094488 Sb\n0.123438 0.892639 0.060527 Sb\n0.730318 0.310622 0.867540 O\n0.448661 0.491619 0.800588 O\n0.663852 0.821192 0.920480 O\n0.240798 0.402756 0.951093 O\n0.470707 0.007028 0.749141 O\n0.357394 0.649789 0.504660 O\n0.923738 0.533903 0.750357 O\n0.248491 0.901733 0.978123 O\n0.270875 0.214671 0.599754 O\n0.132037 0.793975 0.405520 O\n0.038420 0.030904 0.739493 O\n0.809669 0.776637 0.614253 O\n0.096879 0.306899 0.403511 O\n0.195551 0.110522 0.303417 O\n0.586348 0.816080 0.386505 O\n0.803076 0.266051 0.627076 O\n0.909887 0.105611 0.031877 O\n0.050070 0.447963 0.274809 O\n0.694884 0.361829 0.379083 O\n0.366658 0.931906 0.218753 O\n0.819282 0.536984 0.028889 O\n0.521592 0.523912 0.233090 O\n0.470759 0.212775 0.088177 O\n0.360601 0.653412 0.099326 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.296140788868883,
"density_atomic": 0.05986667008590282,
"volume": 701.5589799755708,
"volume_molar": 10.059254592511687,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -243.92631052,
"energy_per_atom": -5.807769298095238,
"energy_above_hull": null,
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"energy_uncorrected": -227.43831052,
"band_gap": 1.7187,
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"total_magnetization": 9.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.611000Z",
"spacegroup": 1
},
{
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"id": "mp-849723",
"created_at": "2022-09-04T14:39:07.265787Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.730950 0.000000 0.000000\n-0.135588 9.838519 0.000000\n-0.009193 -1.986095 10.894832\nLi Mn P O\n8 8 16 56\ndirect\n0.289981 0.119719 0.452675 Li\n0.893878 0.088067 0.020892 Li\n0.404364 0.416711 0.975351 Li\n0.795519 0.391125 0.543693 Li\n0.888906 0.649850 0.047814 Li\n0.109826 0.909621 0.979365 Li\n0.416891 0.827870 0.454570 Li\n0.715821 0.889879 0.550143 Li\n0.072898 0.199328 0.665369 Mn\n0.774087 0.278056 0.839153 Mn\n0.286886 0.227166 0.164841 Mn\n0.573061 0.306549 0.335018 Mn\n0.423251 0.699951 0.673262 Mn\n0.707896 0.765053 0.831802 Mn\n0.226052 0.712638 0.163084 Mn\n0.928253 0.806098 0.336012 Mn\n0.556330 0.023925 0.751176 P\n0.288796 0.120497 0.878582 P\n0.068215 0.060571 0.243742 P\n0.849503 0.132592 0.432252 P\n0.352571 0.378508 0.575841 P\n0.577755 0.432240 0.758594 P\n0.935318 0.536965 0.762773 P\n0.791199 0.380931 0.120969 P\n0.208739 0.614215 0.880975 P\n0.065791 0.461301 0.247268 P\n0.430427 0.563894 0.242745 P\n0.652672 0.629437 0.425503 P\n0.144866 0.874021 0.563988 P\n0.932270 0.939318 0.756990 P\n0.709986 0.881733 0.118955 P\n0.437576 0.968027 0.236222 P\n0.577247 0.014759 0.616250 O\n0.154594 0.025622 0.548439 O\n0.923629 0.088074 0.727651 O\n0.662703 0.105919 0.839048 O\n0.412634 0.099187 0.780361 O\n0.177392 0.190147 0.811259 O\n0.341652 0.228144 0.991642 O\n0.746807 0.021266 0.096434 O\n0.933678 0.130709 0.306432 O\n0.061812 0.064331 0.108544 O\n0.447005 0.115566 0.201090 O\n0.716098 0.206817 0.414078 O\n0.192511 0.151162 0.299780 O\n0.931939 0.223863 0.536555 O\n0.429023 0.290877 0.466725 O\n0.693464 0.337932 0.692940 O\n0.214539 0.307675 0.589668 O\n0.938564 0.392109 0.803881 O\n0.436116 0.367587 0.699633 O\n0.580835 0.410718 0.890337 O\n0.242321 0.477777 0.911067 O\n0.834419 0.270546 0.006333 O\n0.671157 0.318741 0.186048 O\n0.915110 0.390036 0.218011 O\n0.421559 0.414117 0.269915 O\n0.161920 0.371725 0.152574 O\n0.895346 0.538086 0.633151 O\n0.663391 0.482141 0.446475 O\n0.346808 0.532480 0.570576 O\n0.093437 0.468525 0.379415 O\n0.850568 0.635714 0.861775 O\n0.589105 0.582386 0.736781 O\n0.088824 0.598849 0.779529 O\n0.323928 0.691366 0.822745 O\n0.149603 0.716621 0.996081 O\n0.767929 0.517799 0.086331 O\n0.413208 0.571594 0.108813 O\n0.576658 0.624906 0.294278 O\n0.058941 0.605585 0.199236 O\n0.789746 0.700697 0.411695 O\n0.322916 0.667892 0.310220 O\n0.563776 0.723169 0.522873 O\n0.058928 0.783288 0.463431 O\n0.807601 0.848547 0.701062 O\n0.286020 0.815626 0.581761 O\n0.543731 0.870930 0.785265 O\n0.941165 0.934162 0.891877 O\n0.067260 0.870612 0.692872 O\n0.254327 0.984364 0.910876 O\n0.661586 0.776779 0.004648 O\n0.824621 0.806924 0.182136 O\n0.584928 0.896223 0.216563 O\n0.335539 0.877914 0.148991 O\n0.076300 0.911720 0.272229 O\n0.831514 0.982136 0.445256 O\n0.409378 0.975844 0.371157 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0034373334066635,
"density_atomic": 0.08436788552086402,
"volume": 1043.050912758004,
"volume_molar": 7.137953882358158,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.92681565,
"energy_per_atom": -7.6468956323863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.11081565,
"band_gap": 0.2467000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9956982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.262000Z",
"spacegroup": 1
}
]
}