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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=69",
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"results": [
{
"id": "mp-561051",
"created_at": "2022-09-04T14:41:49.145410Z",
"structure_string": "Rb4 Sb8 S14\n1.0\n-7.608473 0.000000 0.000000\n2.164556 9.607238 0.000000\n-0.457602 -2.099064 -11.725092\nRb Sb S\n4 8 14\ndirect\n0.273830 0.340194 0.104095 Rb\n0.420949 0.737367 0.564773 Rb\n0.579051 0.262633 0.435227 Rb\n0.726170 0.659806 0.895905 Rb\n0.031017 0.947985 0.344803 Sb\n0.156780 0.432420 0.809261 Sb\n0.727457 0.136269 0.051668 Sb\n0.496101 0.185132 0.770710 Sb\n0.272543 0.863731 0.948332 Sb\n0.968983 0.052015 0.655197 Sb\n0.843220 0.567580 0.190739 Sb\n0.503899 0.814868 0.229290 Sb\n0.811258 0.871557 0.153796 S\n0.653944 0.324930 0.951561 S\n0.447830 0.421194 0.711331 S\n0.232638 0.019983 0.538317 S\n0.045073 0.698153 0.353377 S\n0.346056 0.675070 0.048439 S\n0.441130 0.067467 0.149485 S\n0.954927 0.301847 0.646623 S\n0.558870 0.932533 0.850515 S\n0.869977 0.331520 0.227869 S\n0.130023 0.668480 0.772131 S\n0.767362 0.980017 0.461683 S\n0.552170 0.578806 0.288669 S\n0.188742 0.128443 0.846204 S\n",
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"elements": [
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"Sb",
"S"
],
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"density": 3.4193797890587323,
"density_atomic": 0.030336189986323037,
"volume": 857.0621429956104,
"volume_molar": 19.851341789180058,
"formula_full": "Rb4 Sb8 S14",
"formula_reduced": "Rb2Sb4S7",
"formula_anonymous": "A2B4C7",
"energy": -116.26181328,
"energy_per_atom": -4.471608203076923,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.470000Z",
"spacegroup": 2
},
{
"id": "mp-15121",
"created_at": "2022-09-04T14:41:49.149409Z",
"structure_string": "Rb2 Fe4 Te6\n1.0\n5.129413 -6.696949 0.000000\n5.129413 6.696949 0.000000\n0.000000 0.000000 5.614409\nRb Fe Te\n2 4 6\ndirect\n0.652196 0.347804 0.750000 Rb\n0.347804 0.652196 0.250000 Rb\n0.876080 0.876080 0.500000 Fe\n0.123920 0.123920 0.000000 Fe\n0.876080 0.876080 0.000000 Fe\n0.123920 0.123920 0.500000 Fe\n0.866272 0.133728 0.250000 Te\n0.133728 0.866272 0.750000 Te\n0.863148 0.619431 0.250000 Te\n0.136852 0.380569 0.750000 Te\n0.619431 0.863148 0.750000 Te\n0.380569 0.136852 0.250000 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Te"
],
"chemical_system": "Fe-Rb-Te",
"density": 4.993404914878359,
"density_atomic": 0.03111018140919755,
"volume": 385.7258124651201,
"volume_molar": 19.357459478585966,
"formula_full": "Rb2 Fe4 Te6",
"formula_reduced": "RbFe2Te3",
"formula_anonymous": "AB2C3",
"energy": -60.612287390000006,
"energy_per_atom": -5.051023949166667,
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"energy_uncorrected": -58.08028739,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0032135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.632000Z",
"spacegroup": 63
},
{
"id": "mp-894",
"created_at": "2022-09-04T14:41:34.823589Z",
"structure_string": "Zn1 Pt1\n1.0\n2.876179 0.000000 0.000000\n0.000000 2.876179 0.000000\n0.000000 0.000000 3.546837\nZn Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
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"elements": [
"Zn",
"Pt"
],
"chemical_system": "Pt-Zn",
"density": 14.742532793434467,
"density_atomic": 0.06816429437386756,
"volume": 29.340874403106103,
"volume_molar": 8.834743783849298,
"formula_full": "Zn1 Pt1",
"formula_reduced": "ZnPt",
"formula_anonymous": "AB",
"energy": -8.46144421,
"energy_per_atom": -4.230722105,
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"energy_uncorrected": -8.46144421,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.341000Z",
"spacegroup": 123
},
{
"id": "mp-13164",
"created_at": "2022-09-04T14:41:49.195941Z",
"structure_string": "Ti2 Pd1\n1.0\n-1.561161 1.561161 4.986544\n1.561161 -1.561161 4.986544\n1.561161 1.561161 -4.986544\nTi Pd\n2 1\ndirect\n0.664599 0.664599 0.000000 Ti\n0.335401 0.335401 0.000000 Ti\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
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"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 6.905202241177124,
"density_atomic": 0.06171151679463184,
"volume": 48.61329223171782,
"volume_molar": 9.75853628754731,
"formula_full": "Ti2 Pd1",
"formula_reduced": "Ti2Pd",
"formula_anonymous": "AB2",
"energy": -22.31886239,
"energy_per_atom": -7.4396207966666665,
"energy_above_hull": null,
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"energy_uncorrected": -22.31886239,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.453000Z",
"spacegroup": 139
},
{
"id": "mp-582813",
"created_at": "2022-09-04T14:41:33.505277Z",
"structure_string": "K40 In20 Sb36\n1.0\n12.534814 0.000000 0.000000\n0.000000 17.090832 0.000000\n0.000000 9.625096 16.302231\nK In Sb\n40 20 36\ndirect\n0.148846 0.240132 0.327409 K\n0.593724 0.247718 0.322873 K\n0.366855 0.903558 0.035500 K\n0.889924 0.199834 0.610276 K\n0.859773 0.363516 0.965369 K\n0.902874 0.643171 0.524027 K\n0.379599 0.079827 0.466858 K\n0.906276 0.247718 0.822873 K\n0.133811 0.754141 0.786058 K\n0.866189 0.245859 0.213942 K\n0.140227 0.636484 0.034631 K\n0.351154 0.240132 0.827409 K\n0.366189 0.754141 0.286058 K\n0.133145 0.903558 0.535500 K\n0.636415 0.562355 0.857459 K\n0.093724 0.752282 0.177127 K\n0.646882 0.791757 0.395470 K\n0.120401 0.079827 0.966858 K\n0.633811 0.245859 0.713942 K\n0.146882 0.208243 0.104530 K\n0.136415 0.437645 0.642541 K\n0.648846 0.759868 0.172591 K\n0.633145 0.096442 0.964500 K\n0.610076 0.199834 0.110276 K\n0.402874 0.356829 0.975973 K\n0.097126 0.356829 0.475973 K\n0.851154 0.759868 0.672591 K\n0.640227 0.363516 0.465369 K\n0.620401 0.920173 0.533142 K\n0.853118 0.791757 0.895470 K\n0.863585 0.562355 0.357459 K\n0.597126 0.643171 0.024027 K\n0.879599 0.920173 0.033142 K\n0.389924 0.800166 0.889724 K\n0.353118 0.208243 0.604530 K\n0.359773 0.636484 0.534631 K\n0.363585 0.437645 0.142541 K\n0.866855 0.096442 0.464500 K\n0.406276 0.752282 0.677127 K\n0.110076 0.800166 0.389724 K\n0.020283 0.479798 0.228742 In\n0.520283 0.520202 0.271258 In\n0.500996 0.007960 0.306817 In\n0.277633 0.532567 0.776259 In\n0.251018 0.012111 0.810050 In\n0.479717 0.479798 0.728742 In\n0.751018 0.987889 0.689950 In\n0.499004 0.992040 0.693183 In\n0.369279 0.491747 0.447736 In\n0.777633 0.467433 0.723741 In\n0.748982 0.987889 0.189950 In\n0.000996 0.992040 0.193183 In\n0.248982 0.012111 0.310050 In\n0.979717 0.520202 0.771258 In\n0.130721 0.491747 0.947736 In\n0.222367 0.532567 0.276260 In\n0.630721 0.508253 0.552264 In\n0.999004 0.007960 0.806817 In\n0.722367 0.467433 0.223741 In\n0.869279 0.508253 0.052264 In\n0.123646 0.655260 0.647141 Sb\n0.518000 0.962077 0.174605 Sb\n0.122785 0.177297 0.745748 Sb\n0.482000 0.037923 0.825395 Sb\n0.874501 0.900855 0.444259 Sb\n0.166123 0.587501 0.398999 Sb\n0.230423 0.965706 0.177069 Sb\n0.431831 0.398157 0.620826 Sb\n0.568169 0.601843 0.379174 Sb\n0.622785 0.822703 0.754252 Sb\n0.333877 0.587501 0.898999 Sb\n0.931831 0.601843 0.879174 Sb\n0.623646 0.344740 0.852859 Sb\n0.374501 0.099145 0.055741 Sb\n0.861463 0.630519 0.122387 Sb\n0.666123 0.412499 0.101001 Sb\n0.125499 0.099145 0.555741 Sb\n0.833877 0.412499 0.601001 Sb\n0.622733 0.126647 0.554157 Sb\n0.638537 0.630519 0.622387 Sb\n0.068169 0.398157 0.120826 Sb\n0.730423 0.034294 0.322931 Sb\n0.018000 0.037923 0.325395 Sb\n0.377215 0.177297 0.245748 Sb\n0.377267 0.873353 0.445843 Sb\n0.361463 0.369481 0.377613 Sb\n0.877215 0.822703 0.254252 Sb\n0.877267 0.126647 0.054157 Sb\n0.769577 0.034294 0.822931 Sb\n0.876354 0.344740 0.352859 Sb\n0.982000 0.962077 0.674605 Sb\n0.376354 0.655260 0.147141 Sb\n0.138537 0.369481 0.877613 Sb\n0.269577 0.965706 0.677069 Sb\n0.122733 0.873353 0.945843 Sb\n0.625499 0.900855 0.944259 Sb\n",
"nsites": 96,
"nelements": 3,
"elements": [
"K",
"In",
"Sb"
],
"chemical_system": "In-K-Sb",
"density": 3.919589681063759,
"density_atomic": 0.027487996773041784,
"volume": 3492.4334716944445,
"volume_molar": 21.908256209874395,
"formula_full": "K40 In20 Sb36",
"formula_reduced": "K10In5Sb9",
"formula_anonymous": "A5B9C10",
"energy": -291.84762263,
"energy_per_atom": -3.040079402395833,
"energy_above_hull": null,
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"energy_uncorrected": -284.93562263,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.345000Z",
"spacegroup": 14
},
{
"id": "mp-1193813",
"created_at": "2022-09-04T14:41:34.858796Z",
"structure_string": "Ti3 P4 N1 O18\n1.0\n5.224037 0.000000 0.000000\n-0.278006 8.340339 0.000000\n-0.346444 -2.927970 8.400238\nTi P N O\n3 4 1 18\ndirect\n0.000000 0.000000 0.000000 Ti\n0.736453 0.269911 0.571762 Ti\n0.263547 0.730089 0.428238 Ti\n0.251832 0.125180 0.704534 P\n0.748168 0.874820 0.295466 P\n0.792537 0.681015 0.657835 P\n0.207463 0.318985 0.342165 P\n0.000000 0.500000 0.000000 N\n0.196746 0.074282 0.854434 O\n0.803254 0.925718 0.145566 O\n0.517511 0.217970 0.727615 O\n0.482489 0.782030 0.272385 O\n0.245391 0.966777 0.556026 O\n0.754609 0.033223 0.443974 O\n0.040496 0.245872 0.691386 O\n0.959504 0.754128 0.308614 O\n0.424039 0.278024 0.441910 O\n0.575961 0.721976 0.558090 O\n0.729577 0.512810 0.687653 O\n0.270423 0.487190 0.312347 O\n0.812423 0.827108 0.823028 O\n0.187577 0.172892 0.176972 O\n0.051483 0.675147 0.582157 O\n0.948517 0.324853 0.417843 O\n0.215394 0.801297 0.972276 O\n0.784606 0.198703 0.027724 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ti",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Ti",
"density": 2.5837777087254254,
"density_atomic": 0.07103817726965839,
"volume": 366.000381756769,
"volume_molar": 8.477330065973074,
"formula_full": "Ti3 P4 N1 O18",
"formula_reduced": "Ti3P4NO18",
"formula_anonymous": "AB3C4D18",
"energy": -202.82873181,
"energy_per_atom": -7.801105069615384,
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"updated_at": "2021-11-28T01:35:24.959000Z",
"spacegroup": 2
},
{
"id": "mp-647305",
"created_at": "2022-09-04T14:41:49.250234Z",
"structure_string": "Si16 Ag80 Cl16 O64\n1.0\n12.987150 0.005763 0.000000\n-6.227495 11.442640 0.000000\n0.000000 0.000000 19.458328\nSi Ag Cl O\n16 80 16 64\ndirect\n0.677514 0.576609 0.608580 Si\n0.317241 0.930842 0.101812 Si\n0.817241 0.930842 0.398188 Si\n0.177514 0.576609 0.891420 Si\n0.564204 0.679513 0.102645 Si\n0.064204 0.679513 0.397355 Si\n0.682759 0.069158 0.898188 Si\n0.935796 0.320487 0.602645 Si\n0.569264 0.171190 0.394118 Si\n0.822486 0.423391 0.108580 Si\n0.322486 0.423391 0.391420 Si\n0.182759 0.069158 0.601812 Si\n0.430736 0.828810 0.605882 Si\n0.069264 0.171190 0.105882 Si\n0.930736 0.828810 0.894118 Si\n0.435796 0.320487 0.897355 Si\n0.580259 0.926242 0.751997 Ag\n0.501453 0.332495 0.292168 Ag\n0.553878 0.701231 0.393630 Ag\n0.056012 0.943441 0.462948 Ag\n0.946122 0.298769 0.893630 Ag\n0.558715 0.942566 0.463435 Ag\n0.449141 0.570317 0.533479 Ag\n0.074022 0.432572 0.747596 Ag\n0.332039 0.206684 0.056176 Ag\n0.047338 0.422367 0.452377 Ag\n0.452662 0.577633 0.952377 Ag\n0.181516 0.800461 0.960102 Ag\n0.318484 0.199539 0.460102 Ag\n0.080259 0.926242 0.748003 Ag\n0.193423 0.250462 0.257259 Ag\n0.815801 0.453915 0.700204 Ag\n0.941285 0.057434 0.963435 Ag\n0.184199 0.546085 0.299796 Ag\n0.693423 0.250462 0.242741 Ag\n0.681516 0.800461 0.539898 Ag\n0.456923 0.832882 0.199394 Ag\n0.296800 0.941765 0.399346 Ag\n0.796800 0.941765 0.100654 Ag\n0.446832 0.805225 0.902148 Ag\n0.704952 0.309592 0.533336 Ag\n0.425978 0.567428 0.247596 Ag\n0.354257 0.005860 0.702160 Ag\n0.058715 0.942566 0.036565 Ag\n0.732445 0.806046 0.241586 Ag\n0.043077 0.167118 0.699394 Ag\n0.001453 0.332495 0.207832 Ag\n0.446122 0.298769 0.606370 Ag\n0.767555 0.193954 0.741586 Ag\n0.553168 0.194775 0.097852 Ag\n0.574022 0.432572 0.752404 Ag\n0.203200 0.058235 0.899346 Ag\n0.998547 0.667505 0.792168 Ag\n0.498547 0.667505 0.707832 Ag\n0.791499 0.441551 0.396371 Ag\n0.795048 0.690408 0.033336 Ag\n0.315801 0.453915 0.799796 Ag\n0.952662 0.577633 0.547623 Ag\n0.667961 0.793317 0.943824 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Ag\n0.925978 0.567428 0.252404 Ag\n0.441285 0.057434 0.536565 Ag\n0.645743 0.994140 0.297840 Ag\n0.732266 0.339565 0.946676 Ag\n0.949141 0.570317 0.966521 Ag\n0.906904 0.802450 0.174754 Cl\n0.673466 0.073431 0.178093 Cl\n0.826534 0.926569 0.678093 Cl\n0.329092 0.424498 0.670820 Cl\n0.931662 0.340718 0.327754 Cl\n0.568338 0.659282 0.827754 Cl\n0.593096 0.197550 0.674754 Cl\n0.326534 0.926569 0.821907 Cl\n0.170908 0.575502 0.170820 Cl\n0.431662 0.340718 0.172246 Cl\n0.173466 0.073431 0.321907 Cl\n0.068338 0.659282 0.672246 Cl\n0.093096 0.197550 0.825246 Cl\n0.406904 0.802450 0.325246 Cl\n0.829092 0.424498 0.829180 Cl\n0.670908 0.575502 0.329180 Cl\n0.934399 0.603709 0.433988 O\n0.596710 0.644997 0.608548 O\n0.360004 0.393467 0.900707 O\n0.702623 0.347620 0.062052 O\n0.096710 0.644997 0.891452 O\n0.697889 0.858110 0.350658 O\n0.302111 0.141890 0.649342 O\n0.142856 0.096653 0.101964 O\n0.890770 0.554463 0.073084 O\n0.197889 0.858110 0.149342 O\n0.297377 0.652380 0.937948 O\n0.860004 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