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{
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"results": [
{
"id": "mp-753921",
"created_at": "2022-09-04T14:45:39.084086Z",
"structure_string": "Sb11 S18\n1.0\n6.861754 0.000000 0.000000\n2.197613 7.413895 0.000000\n2.358864 3.255556 14.892793\nSb S\n11 18\ndirect\n0.284757 0.215543 0.922302 Sb\n0.146997 0.866799 0.196599 Sb\n0.525157 0.576364 0.609993 Sb\n0.483377 0.933583 0.386221 Sb\n0.282627 0.717681 0.920753 Sb\n0.714932 0.291247 0.067776 Sb\n0.152421 0.366221 0.193157 Sb\n0.522932 0.056068 0.608944 Sb\n0.493808 0.426830 0.393063 Sb\n0.888182 0.125351 0.801268 Sb\n0.721617 0.786250 0.064493 Sb\n0.984862 0.997464 0.002627 S\n0.140255 0.317805 0.774135 S\n0.533717 0.422069 0.876539 S\n0.198064 0.773921 0.358592 S\n0.717789 0.586930 0.460463 S\n0.977756 0.508331 0.005152 S\n0.141677 0.832671 0.772762 S\n0.286064 0.910952 0.538251 S\n0.754732 0.736316 0.656491 S\n0.442167 0.082876 0.127977 S\n0.548532 0.918155 0.887748 S\n0.200287 0.266497 0.356467 S\n0.717763 0.091477 0.459626 S\n0.866835 0.176123 0.221754 S\n0.279880 0.410738 0.537047 S\n0.799361 0.227981 0.641973 S\n0.445329 0.575169 0.126364 S\n0.871165 0.676288 0.223376 S\n",
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"elements": [
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],
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"formula_full": "Sb11 S18",
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"spacegroup": 1
},
{
"id": "mp-1042075",
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"structure_string": "Sb2 S4\n1.0\n-3.030715 3.030715 5.797597\n3.030715 -3.030715 5.797597\n3.030715 3.030715 -5.797597\nSb S\n2 4\ndirect\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.875000 0.899029 0.524029 S\n0.100971 0.625000 0.975971 S\n0.375000 0.350971 0.475971 S\n0.649029 0.125000 0.024029 S\n",
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"updated_at": "2021-11-28T01:34:32.097000Z",
"spacegroup": 122
},
{
"id": "mp-1359089",
"created_at": "2022-09-04T14:41:21.127414Z",
"structure_string": "Sb8 S20\n1.0\n7.822434 0.000000 0.000000\n0.000000 8.961680 0.000000\n0.000000 3.052032 13.376414\nSb S\n8 20\ndirect\n0.097878 0.461219 0.618487 Sb\n0.597878 0.038781 0.381513 Sb\n0.902122 0.538781 0.381513 Sb\n0.402122 0.961219 0.618487 Sb\n0.177757 0.589974 0.881110 Sb\n0.677757 0.910026 0.118890 Sb\n0.822243 0.410026 0.118890 Sb\n0.322243 0.089974 0.881110 Sb\n0.282793 0.645730 0.711245 S\n0.782793 0.854270 0.288755 S\n0.717207 0.354270 0.288755 S\n0.217207 0.145730 0.711245 S\n0.364738 0.929516 0.167359 S\n0.864738 0.570484 0.832641 S\n0.635262 0.070484 0.832641 S\n0.135262 0.429516 0.167359 S\n0.361206 0.088632 0.249548 S\n0.861206 0.411368 0.750452 S\n0.638794 0.911368 0.750452 S\n0.138794 0.588632 0.249548 S\n0.052678 0.694956 0.488851 S\n0.552678 0.805044 0.511149 S\n0.947322 0.305044 0.511149 S\n0.447322 0.194956 0.488851 S\n0.780811 0.173258 0.048429 S\n0.280811 0.326742 0.951571 S\n0.219189 0.826742 0.951571 S\n0.719189 0.673258 0.048429 S\n",
"nsites": 28,
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"elements": [
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"density": 2.8605711712190534,
"density_atomic": 0.029859806552322496,
"volume": 937.7153850925454,
"volume_molar": 20.16805014944612,
"formula_full": "Sb8 S20",
"formula_reduced": "Sb2S5",
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"energy": -124.53969366,
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"updated_at": "2021-11-28T01:35:11.255000Z",
"spacegroup": 14
},
{
"id": "mp-1187139",
"created_at": "2022-09-04T14:40:18.065603Z",
"structure_string": "Sr3 Zr1\n1.0\n5.539239 0.000000 0.000000\n0.000000 5.539239 0.000000\n0.000000 0.000000 5.539239\nSr Zr\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sr-Zr",
"density": 3.4594343103351584,
"density_atomic": 0.023534754887553636,
"volume": 169.96140470175033,
"volume_molar": 25.588287572031657,
"formula_full": "Sr3 Zr1",
"formula_reduced": "Sr3Zr",
"formula_anonymous": "AB3",
"energy": -11.54059039,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:53.568000Z",
"spacegroup": 221
},
{
"id": "mp-1187148",
"created_at": "2022-09-04T14:44:20.971818Z",
"structure_string": "Sr3 Zr1\n1.0\n-2.775971 2.775971 5.482301\n2.775971 -2.775971 5.482301\n2.775971 2.775971 -5.482301\nSr Zr\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
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"elements": [
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"Zr"
],
"chemical_system": "Sr-Zr",
"density": 3.4793865705540283,
"density_atomic": 0.02367049140155563,
"volume": 168.98677480506885,
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"formula_full": "Sr3 Zr1",
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"formula_anonymous": "AB3",
"energy": -11.61414997,
"energy_per_atom": -2.9035374925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:38.379000Z",
"spacegroup": 139
},
{
"id": "mp-631390",
"created_at": "2022-09-04T14:46:35.923821Z",
"structure_string": "Sr1 Zr1 Zn1\n1.0\n0.000000 3.485588 3.485588\n3.485588 0.000000 3.485588\n3.485588 3.485588 0.000000\nSr Zr Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 3,
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"elements": [
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"Zr",
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],
"chemical_system": "Sr-Zn-Zr",
"density": 4.788845800294944,
"density_atomic": 0.03542118643039453,
"volume": 84.69507383371362,
"volume_molar": 17.001521876840542,
"formula_full": "Sr1 Zr1 Zn1",
"formula_reduced": "SrZrZn",
"formula_anonymous": "ABC",
"energy": -8.8541221,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 9.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.670000Z",
"spacegroup": 216
},
{
"id": "mp-638",
"created_at": "2022-09-04T14:45:07.414688Z",
"structure_string": "Sr1 Zn5\n1.0\n2.799085 -4.848157 0.000000\n2.799085 4.848157 0.000000\n0.000000 0.000000 4.236977\nSr Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Sr-Zn",
"density": 5.9878045113288225,
"density_atomic": 0.05217619276724085,
"volume": 114.99497532842484,
"volume_molar": 11.541932135341694,
"formula_full": "Sr1 Zn5",
"formula_reduced": "SrZn5",
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"energy": -9.28015981,
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"total_magnetization": 2.98e-05,
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"updated_at": "2021-11-28T01:36:51.265000Z",
"spacegroup": 191
},
{
"id": "mp-1187138",
"created_at": "2022-09-04T14:41:04.500874Z",
"structure_string": "Sr3 Zn1\n1.0\n5.479942 0.000000 0.000000\n0.000000 5.479942 0.000000\n0.000000 0.000000 5.479942\nSr Zn\n3 1\ndirect\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"density": 3.3124633658993146,
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"updated_at": "2021-11-28T01:35:02.026000Z",
"spacegroup": 221
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{
"id": "mp-1435",
"created_at": "2022-09-04T14:48:14.256829Z",
"structure_string": "Sr4 Zn20\n1.0\n5.232011 0.000000 0.000000\n0.000000 6.861537 0.000000\n0.000000 0.000000 13.167220\nSr Zn\n4 20\ndirect\n0.250000 0.646637 0.910507 Sr\n0.250000 0.853363 0.410507 Sr\n0.750000 0.353363 0.089493 Sr\n0.750000 0.146637 0.589493 Sr\n0.250000 0.339123 0.714059 Zn\n0.250000 0.160877 0.214059 Zn\n0.750000 0.660877 0.285941 Zn\n0.750000 0.839123 0.785941 Zn\n0.250000 0.957878 0.705595 Zn\n0.250000 0.542122 0.205595 Zn\n0.750000 0.042122 0.294405 Zn\n0.750000 0.457878 0.794405 Zn\n0.998112 0.152753 0.857111 Zn\n0.501888 0.347247 0.357111 Zn\n0.498112 0.847247 0.142889 Zn\n0.001888 0.652753 0.642889 Zn\n0.001888 0.847247 0.142889 Zn\n0.498112 0.652753 0.642889 Zn\n0.501888 0.152753 0.857111 Zn\n0.998112 0.347247 0.357111 Zn\n0.250000 0.405710 0.521808 Zn\n0.250000 0.094290 0.021808 Zn\n0.750000 0.594290 0.478192 Zn\n0.750000 0.905710 0.978192 Zn\n",
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"spacegroup": 62
},
{
"id": "mp-672707",
"created_at": "2022-09-04T14:39:35.856269Z",
"structure_string": "Sr2 Zn26\n1.0\n0.000000 6.145593 6.145593\n6.145593 0.000000 6.145593\n6.145593 6.145593 0.000000\nSr Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.940402 0.300391 0.059598 Zn\n0.559598 0.440402 0.199609 Zn\n0.059598 0.940402 0.300391 Zn\n0.300391 0.059598 0.940402 Zn\n0.699609 0.300391 0.940402 Zn\n0.199609 0.559598 0.440402 Zn\n0.940402 0.059598 0.699609 Zn\n0.199609 0.440402 0.800391 Zn\n0.940402 0.699609 0.300391 Zn\n0.440402 0.199609 0.559598 Zn\n0.559598 0.800391 0.440402 Zn\n0.440402 0.800391 0.199609 Zn\n0.199609 0.800391 0.559598 Zn\n0.699609 0.940402 0.059598 Zn\n0.300391 0.940402 0.699609 Zn\n0.800391 0.199609 0.440402 Zn\n0.559598 0.199609 0.800391 Zn\n0.059598 0.300391 0.699609 Zn\n0.800391 0.440402 0.559598 Zn\n0.699609 0.059598 0.300391 Zn\n0.800391 0.559598 0.199609 Zn\n0.300391 0.699609 0.059598 Zn\n0.440402 0.559598 0.800391 Zn\n0.059598 0.699609 0.940402 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 28,
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"elements": [
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"Zn"
],
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"density": 6.710136894844653,
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"volume": 464.21736394266566,
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"formula_full": "Sr2 Zn26",
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"formula_anonymous": "AB13",
"energy": -40.86949427,
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"updated_at": "2021-11-28T01:34:28.073000Z",
"spacegroup": 226
},
{
"id": "mp-1218673",
"created_at": "2022-09-04T14:47:36.357992Z",
"structure_string": "Sr4 Zn51\n1.0\n14.310878 -4.362261 0.000000\n14.310878 4.362261 0.000000\n12.981168 0.000000 7.437730\nSr Zn\n4 51\ndirect\n0.875002 0.875002 0.875002 Sr\n0.375596 0.375596 0.375596 Sr\n0.124998 0.124998 0.124998 Sr\n0.624404 0.624404 0.624404 Sr\n0.718139 0.479766 0.081934 Zn\n0.219018 0.979041 0.580717 Zn\n0.400891 0.158826 0.039198 Zn\n0.900599 0.659750 0.539758 Zn\n0.281861 0.520234 0.918066 Zn\n0.780982 0.020959 0.419283 Zn\n0.599109 0.841174 0.960802 Zn\n0.099401 0.340250 0.460242 Zn\n0.822189 0.237427 0.469022 Zn\n0.331869 0.729775 0.967623 Zn\n0.295195 0.413797 0.645032 Zn\n0.789628 0.907608 0.151347 Zn\n0.704805 0.586203 0.354968 Zn\n0.210372 0.092392 0.848653 Zn\n0.177811 0.762573 0.530978 Zn\n0.668131 0.270225 0.032377 Zn\n0.158826 0.039198 0.400891 Zn\n0.659750 0.539758 0.900599 Zn\n0.479766 0.081934 0.718139 Zn\n0.979041 0.580717 0.219018 Zn\n0.841174 0.960802 0.599109 Zn\n0.340250 0.460242 0.099401 Zn\n0.520234 0.918066 0.281861 Zn\n0.020959 0.419283 0.780982 Zn\n0.413797 0.645032 0.295195 Zn\n0.907608 0.151347 0.789628 Zn\n0.237427 0.469022 0.822189 Zn\n0.729775 0.967623 0.331869 Zn\n0.762573 0.530978 0.177811 Zn\n0.270225 0.032377 0.668131 Zn\n0.586203 0.354968 0.704805 Zn\n0.092392 0.848653 0.210372 Zn\n0.918066 0.281861 0.520234 Zn\n0.419283 0.780982 0.020959 Zn\n0.960802 0.599109 0.841174 Zn\n0.460242 0.099401 0.340250 Zn\n0.081934 0.718139 0.479766 Zn\n0.580717 0.219018 0.979041 Zn\n0.039198 0.400891 0.158826 Zn\n0.539758 0.900599 0.659750 Zn\n0.354968 0.704805 0.586203 Zn\n0.848653 0.210372 0.092392 Zn\n0.530978 0.177811 0.762573 Zn\n0.032377 0.668131 0.270225 Zn\n0.469022 0.822189 0.237427 Zn\n0.967623 0.331869 0.729775 Zn\n0.645032 0.295195 0.413797 Zn\n0.151347 0.789628 0.907608 Zn\n0.000000 0.000000 0.000000 Zn\n0.750071 0.750071 0.750071 Zn\n0.249929 0.249929 0.249929 Zn\n",
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"elements": [
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],
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"density": 6.5916788188473285,
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"formula_full": "Sr4 Zn51",
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"energy": -79.99826991,
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.720000Z",
"spacegroup": 148
},
{
"id": "mp-13365",
"created_at": "2022-09-04T14:44:55.206574Z",
"structure_string": "Sr4 Zn8\n1.0\n2.968370 -5.141368 0.000000\n2.968370 5.141368 0.000000\n0.000000 0.000000 9.070907\nSr Zn\n4 8\ndirect\n0.333333 0.666667 0.447012 Sr\n0.666667 0.333333 0.947012 Sr\n0.666667 0.333333 0.552988 Sr\n0.333333 0.666667 0.052988 Sr\n0.157034 0.314068 0.750000 Zn\n0.842966 0.157034 0.250000 Zn\n0.314068 0.157034 0.250000 Zn\n0.685932 0.842966 0.750000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.842966 0.685932 0.250000 Zn\n0.157034 0.842966 0.750000 Zn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sr",
"Zn"
],
"chemical_system": "Sr-Zn",
"density": 5.2403445966289794,
"density_atomic": 0.043341487473852,
"volume": 276.87097742641214,
"volume_molar": 13.89463332017197,
"formula_full": "Sr4 Zn8",
"formula_reduced": "SrZn2",
"formula_anonymous": "AB2",
"energy": -19.10953286,
"energy_per_atom": -1.5924610716666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.10953286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.471000Z",
"spacegroup": 194
}
]
}