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{
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"results": [
{
"id": "mp-1208503",
"created_at": "2022-09-04T14:46:59.497975Z",
"structure_string": "Tb6 Sb10 O24\n1.0\n-5.452419 5.452419 5.452419\n5.452419 -5.452419 5.452419\n5.452419 5.452419 -5.452419\nTb Sb O\n6 10 24\ndirect\n0.250000 0.750000 0.500000 Tb\n0.750000 0.250000 0.500000 Tb\n0.750000 0.500000 0.250000 Tb\n0.250000 0.500000 0.750000 Tb\n0.500000 0.250000 0.750000 Tb\n0.500000 0.750000 0.250000 Tb\n0.512728 0.512728 0.512728 Sb\n0.487272 0.000000 0.000000 Sb\n0.000000 0.487272 0.000000 Sb\n0.000000 0.000000 0.487272 Sb\n0.716779 0.716779 0.000000 Sb\n0.283221 0.283221 0.000000 Sb\n0.716779 0.000000 0.716779 Sb\n0.283221 0.000000 0.283221 Sb\n0.000000 0.716779 0.716779 Sb\n0.000000 0.283221 0.283221 Sb\n0.798470 0.502687 0.502687 O\n0.201530 0.704217 0.704217 O\n0.000000 0.497313 0.295783 O\n0.502687 0.502687 0.798470 O\n0.000000 0.295783 0.497313 O\n0.704217 0.704217 0.201530 O\n0.497313 0.295783 0.000000 O\n0.295783 0.497313 0.000000 O\n0.502687 0.798470 0.502687 O\n0.295783 0.000000 0.497313 O\n0.497313 0.000000 0.295783 O\n0.704217 0.201530 0.704217 O\n0.277272 0.478594 0.478594 O\n0.722728 0.201321 0.201321 O\n0.000000 0.521406 0.798679 O\n0.478594 0.478594 0.277272 O\n0.000000 0.798679 0.521406 O\n0.201321 0.201321 0.722728 O\n0.521406 0.798679 0.000000 O\n0.798679 0.521406 0.000000 O\n0.478594 0.277272 0.478594 O\n0.798679 0.000000 0.521406 O\n0.521406 0.000000 0.798679 O\n0.201321 0.722728 0.201321 O\n",
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"formula_full": "Tb6 Sb10 O24",
"formula_reduced": "Tb3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.2962435,
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"band_gap": 3.1414000000000004,
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"updated_at": "2021-11-28T01:37:50.816000Z",
"spacegroup": 217
},
{
"id": "mp-1191378",
"created_at": "2022-09-04T14:40:31.960302Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n3.762053 -5.306885 0.000000\n3.762053 5.306885 0.000000\n0.000000 0.000000 7.558232\nTb Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.532107 0.000170 0.750000 Tb\n0.000170 0.532107 0.250000 Tb\n0.467893 0.999830 0.250000 Tb\n0.999830 0.467893 0.750000 Tb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.678908 0.927930 0.470740 O\n0.927930 0.678908 0.529260 O\n0.678908 0.927930 0.029260 O\n0.927930 0.678908 0.970740 O\n0.321092 0.072070 0.529260 O\n0.072070 0.321092 0.470740 O\n0.321092 0.072070 0.970740 O\n0.072070 0.321092 0.029260 O\n0.930713 0.069287 0.750000 O\n0.069287 0.930713 0.250000 O\n0.369808 0.630192 0.750000 O\n0.630192 0.369808 0.250000 O\n0.636875 0.363125 0.750000 O\n0.363125 0.636875 0.250000 O\n",
"nsites": 22,
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"elements": [
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"density": 7.818939324703383,
"density_atomic": 0.07289670202101259,
"volume": 301.7969179683666,
"volume_molar": 8.261197822453076,
"formula_full": "Tb6 Sb2 O14",
"formula_reduced": "Tb3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.5361923,
"energy_per_atom": -8.20619055909091,
"energy_above_hull": null,
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"energy_uncorrected": -170.9181923,
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"total_magnetization": 2.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.005000Z",
"spacegroup": 63
},
{
"id": "mp-1236862",
"created_at": "2022-09-04T14:46:42.668138Z",
"structure_string": "Tb4 Sb4 O16\n1.0\n5.409702 0.000000 0.000000\n0.000000 7.583722 0.000000\n0.000000 1.214257 7.597762\nTb Sb O\n4 4 16\ndirect\n0.723934 0.390828 0.352598 Tb\n0.276066 0.609172 0.647402 Tb\n0.776066 0.890828 0.352598 Tb\n0.223934 0.109172 0.647402 Tb\n0.767886 0.804358 0.837173 Sb\n0.232114 0.195642 0.162827 Sb\n0.267886 0.695642 0.162827 Sb\n0.732114 0.304358 0.837173 Sb\n0.904149 0.304886 0.068532 O\n0.095851 0.695114 0.931468 O\n0.378189 0.441562 0.171791 O\n0.621811 0.558438 0.828209 O\n0.121811 0.941562 0.171791 O\n0.878189 0.058438 0.828209 O\n0.595851 0.804886 0.068532 O\n0.404149 0.195114 0.931468 O\n0.974376 0.823680 0.613872 O\n0.025624 0.176320 0.386128 O\n0.474376 0.676320 0.386128 O\n0.525624 0.323680 0.613872 O\n0.513211 0.122746 0.319124 O\n0.486789 0.877254 0.680876 O\n0.986789 0.622746 0.319124 O\n0.013211 0.377254 0.680876 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
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"density": 7.344926568678695,
"density_atomic": 0.07699629183932527,
"volume": 311.7033226753679,
"volume_molar": 7.821338685461521,
"formula_full": "Tb4 Sb4 O16",
"formula_reduced": "TbSbO4",
"formula_anonymous": "ABC4",
"energy": -182.90604859,
"energy_per_atom": -7.621085357916667,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 1.54e-05,
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"updated_at": "2021-11-28T01:37:47.786000Z",
"spacegroup": 14
},
{
"id": "mp-1208460",
"created_at": "2022-09-04T14:47:16.565283Z",
"structure_string": "Tb4 Sb4 O16\n1.0\n5.412402 -0.270554 0.064182\n0.096876 7.591317 1.244502\n-0.122811 -0.015396 7.593097\nTb Sb O\n4 4 16\ndirect\n0.264313 0.134186 0.611335 Tb\n0.735687 0.865814 0.388665 Tb\n0.213086 0.159884 0.108009 Tb\n0.786914 0.840116 0.891991 Tb\n0.241243 0.664163 0.196690 Sb\n0.758757 0.335837 0.803310 Sb\n0.724629 0.336447 0.306973 Sb\n0.275371 0.663553 0.693027 Sb\n0.086564 0.435518 0.693300 O\n0.913436 0.564482 0.306700 O\n0.611354 0.327987 0.558610 O\n0.388646 0.672013 0.441390 O\n0.866062 0.328751 0.059677 O\n0.133938 0.671249 0.940323 O\n0.400579 0.431747 0.197652 O\n0.599421 0.568253 0.802348 O\n0.045176 0.885702 0.177229 O\n0.954824 0.114298 0.822771 O\n0.510004 0.112764 0.323992 O\n0.489996 0.887236 0.676008 O\n0.463786 0.188512 0.874623 O\n0.536214 0.811488 0.125377 O\n0.991669 0.171141 0.380131 O\n0.008331 0.828859 0.619869 O\n",
"nsites": 24,
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"elements": [
"Tb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Tb",
"density": 7.328937221297292,
"density_atomic": 0.07682867675893104,
"volume": 312.3833575229459,
"volume_molar": 7.838402292019106,
"formula_full": "Tb4 Sb4 O16",
"formula_reduced": "TbSbO4",
"formula_anonymous": "ABC4",
"energy": -182.91925494,
"energy_per_atom": -7.6216356225,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.077000Z",
"spacegroup": 2
},
{
"id": "mp-973269",
"created_at": "2022-09-04T14:42:18.124984Z",
"structure_string": "Sb1 Te1 O3\n1.0\n4.173120 0.000000 0.000000\n0.000000 4.173120 0.000000\n0.000000 0.000000 4.173120\nSb Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"Sb",
"Te",
"O"
],
"chemical_system": "O-Sb-Te",
"density": 6.794326249409314,
"density_atomic": 0.06879983309262296,
"volume": 72.67459491171533,
"volume_molar": 8.75313280468659,
"formula_full": "Sb1 Te1 O3",
"formula_reduced": "SbTeO3",
"formula_anonymous": "ABC3",
"energy": -26.38528448,
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"energy_uncorrected": -24.32428448,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:45.834000Z",
"spacegroup": 221
},
{
"id": "mp-1209168",
"created_at": "2022-09-04T14:40:27.837601Z",
"structure_string": "Sb4 Te12 O32\n1.0\n-5.730018 5.730018 5.730018\n5.730018 -5.730018 5.730018\n5.730018 5.730018 -5.730018\nSb Te O\n4 12 32\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.295212 0.045212 0.250000 Te\n0.704788 0.954788 0.750000 Te\n0.204788 0.454788 0.750000 Te\n0.045212 0.250000 0.295212 Te\n0.795212 0.545212 0.250000 Te\n0.954788 0.750000 0.704788 Te\n0.454788 0.750000 0.204788 Te\n0.545212 0.250000 0.795212 Te\n0.250000 0.295212 0.045212 Te\n0.750000 0.704788 0.954788 Te\n0.750000 0.204788 0.454788 Te\n0.250000 0.795212 0.545212 Te\n0.171528 0.171528 0.171528 O\n0.828472 0.828472 0.828472 O\n0.328472 0.500000 0.000000 O\n0.000000 0.328472 0.500000 O\n0.671529 0.500000 0.000000 O\n0.000000 0.671529 0.500000 O\n0.500000 0.000000 0.328472 O\n0.500000 0.000000 0.671528 O\n0.065692 0.325221 0.033119 O\n0.934308 0.674779 0.966881 O\n0.434308 0.467427 0.259529 O\n0.707897 0.174779 0.240471 O\n0.325221 0.033119 0.065692 O\n0.565692 0.532573 0.740471 O\n0.292103 0.825221 0.759529 O\n0.674779 0.966881 0.934308 O\n0.792103 0.032573 0.466881 O\n0.467427 0.259529 0.434308 O\n0.207897 0.967427 0.533119 O\n0.532573 0.740471 0.565692 O\n0.174779 0.240471 0.707897 O\n0.825221 0.759529 0.292103 O\n0.032573 0.466881 0.792103 O\n0.967427 0.533119 0.207897 O\n0.033119 0.065692 0.325221 O\n0.966881 0.934308 0.674779 O\n0.240471 0.707897 0.174779 O\n0.759529 0.292103 0.825221 O\n0.466881 0.792103 0.032573 O\n0.533119 0.207897 0.967427 O\n0.259529 0.434308 0.467427 O\n0.740471 0.565692 0.532573 O\n",
"nsites": 48,
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"density": 5.583153509551746,
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"volume": 752.5371599286784,
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"formula_full": "Sb4 Te12 O32",
"formula_reduced": "SbTe3O8",
"formula_anonymous": "AB3C8",
"energy": -285.56688125,
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"spacegroup": 206
},
{
"id": "mp-653554",
"created_at": "2022-09-04T14:45:01.753887Z",
"structure_string": "Sb16 Te16 O72\n1.0\n5.102776 0.000000 0.000000\n0.000000 14.738632 0.000000\n0.000000 6.812070 21.300015\nSb Te O\n16 16 72\ndirect\n0.187835 0.660070 0.347617 Sb\n0.631379 0.974689 0.177347 Sb\n0.310732 0.282310 0.551152 Sb\n0.868621 0.474689 0.177347 Sb\n0.279923 0.637532 0.055309 Sb\n0.812165 0.339930 0.652383 Sb\n0.131379 0.525311 0.822653 Sb\n0.368621 0.025311 0.822653 Sb\n0.779923 0.862468 0.944691 Sb\n0.720077 0.362468 0.944691 Sb\n0.312165 0.160070 0.347617 Sb\n0.689268 0.717690 0.448848 Sb\n0.687835 0.839930 0.652383 Sb\n0.189268 0.782310 0.551152 Sb\n0.810732 0.217690 0.448848 Sb\n0.220077 0.137532 0.055309 Sb\n0.176594 0.345131 0.078348 Te\n0.898125 0.100205 0.709461 Te\n0.857147 0.444120 0.444521 Te\n0.676594 0.154869 0.921652 Te\n0.159193 0.825919 0.766217 Te\n0.101875 0.899795 0.290539 Te\n0.840807 0.174081 0.233783 Te\n0.601875 0.600205 0.709461 Te\n0.357147 0.055880 0.555479 Te\n0.642853 0.944120 0.444521 Te\n0.823406 0.654869 0.921652 Te\n0.142853 0.555880 0.555479 Te\n0.398125 0.399795 0.290539 Te\n0.340807 0.325919 0.766217 Te\n0.659193 0.674081 0.233783 Te\n0.323406 0.845131 0.078348 Te\n0.358120 0.450520 0.779836 O\n0.593814 0.887922 0.020504 O\n0.977609 0.794130 0.473430 O\n0.901167 0.057380 0.921481 O\n0.633385 0.022797 0.759558 O\n0.133385 0.477203 0.240442 O\n0.419303 0.024378 0.382412 O\n0.967671 0.368005 0.149327 O\n0.093814 0.612078 0.979496 O\n0.043685 0.650901 0.594278 O\n0.641880 0.549480 0.220164 O\n0.622567 0.723356 0.971525 O\n0.992435 0.339619 0.733645 O\n0.115069 0.271258 0.630399 O\n0.598833 0.557380 0.921481 O\n0.877433 0.223356 0.971525 O\n0.998131 0.891291 0.686578 O\n0.615069 0.228742 0.369601 O\n0.001869 0.108709 0.313422 O\n0.507565 0.839619 0.733645 O\n0.492435 0.160381 0.266355 O\n0.498131 0.608709 0.313422 O\n0.604707 0.283138 0.872399 O\n0.892259 0.875120 0.225457 O\n0.956315 0.349099 0.405722 O\n0.104707 0.216862 0.127601 O\n0.866615 0.522797 0.759558 O\n0.401167 0.442620 0.078519 O\n0.456315 0.150901 0.594278 O\n0.866102 0.588102 0.492392 O\n0.543685 0.849099 0.405722 O\n0.892618 0.852762 0.574208 O\n0.919303 0.475622 0.617588 O\n0.366615 0.977203 0.240442 O\n0.384931 0.771258 0.630399 O\n0.141880 0.950520 0.779836 O\n0.107741 0.124880 0.774543 O\n0.501869 0.391291 0.686578 O\n0.180052 0.290278 0.298844 O\n0.055469 0.412072 0.889484 O\n0.895293 0.783138 0.872399 O\n0.884931 0.728742 0.369601 O\n0.444531 0.912072 0.889484 O\n0.122567 0.776644 0.028475 O\n0.580697 0.975622 0.617588 O\n0.522391 0.294130 0.473430 O\n0.319948 0.790278 0.298844 O\n0.467671 0.131995 0.850673 O\n0.395293 0.716862 0.127601 O\n0.906186 0.387922 0.020504 O\n0.607741 0.375120 0.225457 O\n0.607382 0.352762 0.574208 O\n0.133898 0.411898 0.507608 O\n0.080697 0.524378 0.382412 O\n0.377433 0.276644 0.028475 O\n0.392618 0.647238 0.425792 O\n0.633898 0.088102 0.492392 O\n0.944531 0.587928 0.110516 O\n0.406186 0.112078 0.979496 O\n0.022391 0.205870 0.526570 O\n0.858120 0.049480 0.220164 O\n0.680052 0.209722 0.701156 O\n0.555469 0.087928 0.110516 O\n0.107382 0.147238 0.425792 O\n0.477609 0.705870 0.526570 O\n0.819948 0.709722 0.701156 O\n0.392259 0.624880 0.774543 O\n0.032329 0.631995 0.850673 O\n0.532329 0.868005 0.149327 O\n0.098833 0.942620 0.078519 O\n0.366102 0.911898 0.507608 O\n0.007565 0.660381 0.266355 O\n",
"nsites": 104,
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"elements": [
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"O"
],
"chemical_system": "O-Sb-Te",
"density": 5.329833732026055,
"density_atomic": 0.06492168011209606,
"volume": 1601.9301999028664,
"volume_molar": 9.276008799528846,
"formula_full": "Sb16 Te16 O72",
"formula_reduced": "Sb2Te2O9",
"formula_anonymous": "A2B2C9",
"energy": -635.8322666900001,
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"updated_at": "2021-11-28T01:36:47.725000Z",
"spacegroup": 14
},
{
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"id": "mp-771317",
"created_at": "2022-09-04T14:44:09.563265Z",
"structure_string": "Ti10 Sb10 O34\n1.0\n5.486104 0.000000 0.000000\n0.000000 4.232151 0.000000\n0.000000 3.216814 31.774939\nTi Sb O\n10 10 34\ndirect\n0.251398 0.910037 0.618971 Ti\n0.766040 0.820517 0.707611 Ti\n0.252531 0.738516 0.795736 Ti\n0.774297 0.546903 0.884139 Ti\n0.299878 0.467393 0.968058 Ti\n0.748602 0.910037 0.118971 Ti\n0.233960 0.820517 0.207611 Ti\n0.747469 0.738516 0.295736 Ti\n0.225703 0.546903 0.384139 Ti\n0.700122 0.467393 0.468058 Ti\n0.213793 0.866267 0.517256 Sb\n0.786207 0.866267 0.017256 Sb\n0.276718 0.415017 0.691621 Sb\n0.702953 0.315582 0.787693 Sb\n0.720345 0.521196 0.569163 Sb\n0.210097 0.985927 0.893227 Sb\n0.723282 0.415017 0.191621 Sb\n0.297047 0.315582 0.287693 Sb\n0.279655 0.521196 0.069163 Sb\n0.789903 0.985927 0.393227 Sb\n0.282415 0.052168 0.962858 O\n0.088039 0.670808 0.846792 O\n0.589877 0.610615 0.832025 O\n0.040814 0.609370 0.926745 O\n0.521731 0.590111 0.921335 O\n0.717585 0.052168 0.462858 O\n0.008548 0.869436 0.573986 O\n0.472000 0.898733 0.569809 O\n0.030338 0.768278 0.669202 O\n0.504517 0.768836 0.666146 O\n0.508084 0.658175 0.750724 O\n0.987152 0.687773 0.758819 O\n0.911961 0.670808 0.346792 O\n0.410123 0.610615 0.332025 O\n0.959186 0.609370 0.426745 O\n0.478269 0.590111 0.421335 O\n0.935840 0.510453 0.515564 O\n0.467699 0.493383 0.515440 O\n0.260226 0.336014 0.627555 O\n0.753225 0.237709 0.711054 O\n0.318390 0.161192 0.794886 O\n0.836778 0.119593 0.884635 O\n0.528000 0.898733 0.069809 O\n0.991452 0.869436 0.073986 O\n0.495483 0.768836 0.166146 O\n0.969662 0.768278 0.169202 O\n0.012848 0.687773 0.258819 O\n0.491916 0.658175 0.250724 O\n0.532301 0.493383 0.015440 O\n0.064160 0.510453 0.015564 O\n0.739774 0.336014 0.127555 O\n0.246775 0.237709 0.211054 O\n0.681610 0.161192 0.294886 O\n0.163222 0.119593 0.384635 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ti",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ti",
"density": 5.042380209163366,
"density_atomic": 0.07319540926858095,
"volume": 737.7511860320923,
"volume_molar": 8.22748423730038,
"formula_full": "Ti10 Sb10 O34",
"formula_reduced": "Ti5Sb5O17",
"formula_anonymous": "A5B5C17",
"energy": -428.7767504,
"energy_per_atom": -7.940310192592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.4187504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.601000Z",
"spacegroup": 7
}
]
}