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{
"id": "mp-1101353",
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"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.909838 7.689725 0.000000\n-1.909838 7.689725 0.000000\n0.000000 1.483293 9.180965\nSr Ti N O\n2 6 2 11\ndirect\n0.551063 0.551063 0.241769 Sr\n0.452411 0.452411 0.766915 Sr\n0.118233 0.118233 0.904471 Ti\n0.167930 0.167930 0.561003 Ti\n0.236163 0.236163 0.227930 Ti\n0.774265 0.774265 0.764476 Ti\n0.835075 0.835075 0.441630 Ti\n0.887081 0.887081 0.112225 Ti\n0.874858 0.874858 0.617780 N\n0.932619 0.932619 0.285952 N\n0.070346 0.070346 0.703847 O\n0.127292 0.127292 0.383880 O\n0.158222 0.158222 0.095948 O\n0.634537 0.634537 0.889578 O\n0.699843 0.699843 0.569758 O\n0.755957 0.755957 0.237805 O\n0.236758 0.236758 0.758204 O\n0.294112 0.294112 0.424129 O\n0.355297 0.355297 0.113873 O\n0.837852 0.837852 0.908433 O\n0.000085 0.000085 0.990394 O\n",
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"formula_full": "Sr2 Ti6 N2 O11",
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"updated_at": "2021-11-28T01:34:59.466000Z",
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},
{
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"created_at": "2022-09-04T14:40:42.116880Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.925477 7.606609 0.000000\n-1.925477 7.606609 0.000000\n0.000000 1.436848 9.194571\nSr Ti N O\n2 6 2 11\ndirect\n0.555214 0.555214 0.238307 Sr\n0.455385 0.455385 0.772896 Sr\n0.121294 0.121294 0.913250 Ti\n0.165969 0.165969 0.557939 Ti\n0.241692 0.241692 0.242770 Ti\n0.768446 0.768446 0.768591 Ti\n0.832517 0.832517 0.435113 Ti\n0.888067 0.888067 0.110425 Ti\n0.292789 0.292789 0.420794 N\n0.931975 0.931975 0.286858 N\n0.068517 0.068517 0.705568 O\n0.122789 0.122789 0.383329 O\n0.154568 0.154568 0.095683 O\n0.639652 0.639652 0.886725 O\n0.697177 0.697177 0.574121 O\n0.755123 0.755123 0.231907 O\n0.240142 0.240142 0.761262 O\n0.358588 0.358588 0.108429 O\n0.838572 0.838572 0.901750 O\n0.872189 0.872189 0.617402 O\n0.999334 0.999334 0.986881 O\n",
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"elements": [
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"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
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"energy": -188.47654309,
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"updated_at": "2021-11-28T01:35:10.405000Z",
"spacegroup": 8
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{
"id": "mp-755353",
"created_at": "2022-09-04T14:41:12.889300Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.939646 7.490206 0.000000\n-1.939646 7.490206 0.000000\n0.000000 1.403891 9.167107\nSr Ti N O\n2 6 2 11\ndirect\n0.545081 0.545081 0.225837 Sr\n0.448747 0.448747 0.764209 Sr\n0.117222 0.117222 0.902289 Ti\n0.169969 0.169969 0.561761 Ti\n0.233534 0.233534 0.234121 Ti\n0.752079 0.752079 0.769231 Ti\n0.834624 0.834624 0.447960 Ti\n0.877744 0.877744 0.089774 Ti\n0.638400 0.638400 0.891430 N\n0.705979 0.705979 0.574760 N\n0.068519 0.068519 0.708568 O\n0.126101 0.126101 0.383755 O\n0.160032 0.160032 0.098292 O\n0.756561 0.756561 0.237223 O\n0.246046 0.246046 0.760772 O\n0.301774 0.301774 0.425634 O\n0.359283 0.359283 0.114559 O\n0.843031 0.843031 0.904734 O\n0.884966 0.884966 0.611458 O\n0.931089 0.931089 0.288696 O\n0.999218 0.999218 0.004941 O\n",
"nsites": 21,
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"elements": [
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],
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"volume": 266.36584326162625,
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"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.79150701000003,
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"updated_at": "2021-11-28T01:35:14.299000Z",
"spacegroup": 8
},
{
"id": "mp-755491",
"created_at": "2022-09-04T14:39:29.742610Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.917036 7.614429 0.000000\n-1.917036 7.614429 0.000000\n0.000000 1.256365 9.226187\nSr Ti N O\n2 6 2 11\ndirect\n0.546727 0.546727 0.219801 Sr\n0.450054 0.450054 0.769395 Sr\n0.115210 0.115210 0.908590 Ti\n0.167558 0.167558 0.562948 Ti\n0.235665 0.235665 0.234955 Ti\n0.755071 0.755071 0.776846 Ti\n0.837798 0.837798 0.442843 Ti\n0.883791 0.883791 0.088850 Ti\n0.643763 0.643763 0.890393 N\n0.998621 0.998621 0.001124 N\n0.070014 0.070014 0.700727 O\n0.127262 0.127262 0.385652 O\n0.161198 0.161198 0.100765 O\n0.702864 0.702864 0.571930 O\n0.756648 0.756648 0.248500 O\n0.246773 0.246773 0.744948 O\n0.299589 0.299589 0.430525 O\n0.357931 0.357931 0.120593 O\n0.838189 0.838189 0.905966 O\n0.882541 0.882541 0.610697 O\n0.932211 0.932211 0.296462 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "N-O-Sr-Ti",
"density": 4.108620504752796,
"density_atomic": 0.07796495565292888,
"volume": 269.3517853519243,
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"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.7477641,
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"updated_at": "2021-11-28T01:34:30.303000Z",
"spacegroup": 8
},
{
"id": "mp-755078",
"created_at": "2022-09-04T14:45:11.984907Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.926751 7.562405 0.000000\n-1.926751 7.562405 0.000000\n0.000000 1.512762 9.212972\nSr Ti N O\n2 6 2 11\ndirect\n0.539262 0.539262 0.222911 Sr\n0.444165 0.444165 0.757618 Sr\n0.119459 0.119459 0.900592 Ti\n0.162927 0.162927 0.572616 Ti\n0.228753 0.228753 0.235595 Ti\n0.760157 0.760157 0.768455 Ti\n0.831213 0.831213 0.433831 Ti\n0.874575 0.874575 0.077479 Ti\n0.229551 0.229551 0.751918 N\n0.837430 0.837430 0.902051 N\n0.059453 0.059453 0.708980 O\n0.124792 0.124792 0.382529 O\n0.159846 0.159846 0.093510 O\n0.631014 0.631014 0.896364 O\n0.692702 0.692702 0.565424 O\n0.756493 0.756493 0.242338 O\n0.295678 0.295678 0.427519 O\n0.357801 0.357801 0.121709 O\n0.868785 0.868785 0.611370 O\n0.932871 0.932871 0.306006 O\n0.997798 0.997798 0.009345 O\n",
"nsites": 21,
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],
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"density": 4.121930034117502,
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"formula_full": "Sr2 Ti6 N2 O11",
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"energy": -188.7287219,
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"updated_at": "2021-11-28T01:36:57.590000Z",
"spacegroup": 8
},
{
"id": "mp-1218376",
"created_at": "2022-09-04T14:44:21.833337Z",
"structure_string": "Sr2 Ti1 Mo1 O6\n1.0\n0.000000 4.007444 4.007444\n4.007444 0.000000 4.007444\n4.007444 4.007444 0.000000\nSr Ti Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mo\n0.754670 0.754670 0.245330 O\n0.245330 0.245330 0.754670 O\n0.754670 0.245330 0.754670 O\n0.245330 0.754670 0.245330 O\n0.245330 0.754670 0.754670 O\n0.754670 0.245330 0.245330 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mo-O-Sr-Ti",
"density": 5.354392790118899,
"density_atomic": 0.07769044653539436,
"volume": 128.71595474025472,
"volume_molar": 7.751455975036032,
"formula_full": "Sr2 Ti1 Mo1 O6",
"formula_reduced": "Sr2TiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -82.19891325,
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"updated_at": "2021-11-28T01:36:26.502000Z",
"spacegroup": 225
},
{
"id": "mp-1078580",
"created_at": "2022-09-04T14:45:58.703883Z",
"structure_string": "Sr2 Ti1 Mo1 O6\n1.0\n-2.837068 2.837068 3.986811\n2.837068 -2.837068 3.986811\n2.837068 2.837068 -3.986811\nSr Ti Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Mo\n0.764323 0.720766 0.485089 O\n0.235677 0.279234 0.514911 O\n0.279234 0.764323 0.043557 O\n0.720766 0.235677 0.956443 O\n0.252588 0.252588 0.000000 O\n0.747412 0.747412 0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 128.35864672462304,
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"formula_full": "Sr2 Ti1 Mo1 O6",
"formula_reduced": "Sr2TiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -82.29051396,
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"updated_at": "2021-11-28T01:37:12.411000Z",
"spacegroup": 87
},
{
"id": "mp-1206645",
"created_at": "2022-09-04T14:45:54.401707Z",
"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n-5.507377 0.000000 0.000000\n2.753689 -8.261066 -3.895863\n2.753689 -2.753689 3.895863\nSr Ti Mn O\n4 2 2 12\ndirect\n0.375000 0.125000 0.625000 Sr\n0.875000 0.625000 0.125000 Sr\n0.125000 0.375000 0.875000 Sr\n0.625000 0.875000 0.375000 Sr\n0.750000 0.250000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.623710 0.376290 0.871131 O\n0.123710 0.876290 0.371131 O\n0.876290 0.123710 0.628869 O\n0.376290 0.623710 0.128869 O\n0.132360 0.372727 0.372727 O\n0.632360 0.872727 0.872727 O\n0.367640 0.127273 0.127273 O\n0.867640 0.627273 0.627273 O\n0.634362 0.379816 0.379816 O\n0.134362 0.879816 0.879816 O\n0.865638 0.120184 0.120184 O\n0.365638 0.620184 0.620184 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-O-Sr-Ti",
"density": 5.256243726183258,
"density_atomic": 0.08462655682148101,
"volume": 236.33243217244234,
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"formula_full": "Sr4 Ti2 Mn2 O12",
"formula_reduced": "Sr2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -160.81870654000002,
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"energy_uncorrected": -149.23870654,
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"updated_at": "2021-11-28T01:37:14.948000Z",
"spacegroup": 87
},
{
"id": "mp-1076627",
"created_at": "2022-09-04T14:41:31.236312Z",
"structure_string": "Sr8 Ti4 Mn4 O20\n1.0\n0.000018 0.000023 5.625290\n2.850835 7.975978 -2.812603\n-11.403602 0.000081 -0.000036\nSr Ti Mn O\n8 4 4 20\ndirect\n0.612139 0.224973 0.549928 Sr\n0.612141 0.224974 0.049918 Sr\n0.387184 0.775032 0.450075 Sr\n0.387176 0.775032 0.950087 Sr\n0.112137 0.224971 0.312561 Sr\n0.112136 0.224975 0.812573 Sr\n0.887174 0.775029 0.687441 Sr\n0.887165 0.775023 0.187426 Sr\n0.996250 0.000000 0.500002 Ti\n0.996251 0.000004 0.000002 Ti\n0.496241 0.000003 0.250006 Ti\n0.496244 0.000007 0.750006 Ti\n0.223438 0.500016 0.655003 Mn\n0.723406 0.500002 0.344996 Mn\n0.223416 0.500022 0.155005 Mn\n0.723386 0.500022 0.844999 Mn\n0.862116 0.499997 0.678063 O\n0.862112 0.499996 0.178057 O\n0.362108 0.499995 0.321940 O\n0.362103 0.499993 0.821946 O\n0.255353 0.981857 0.867383 O\n0.255356 0.981852 0.367381 O\n0.273510 0.018128 0.132608 O\n0.273511 0.018133 0.632611 O\n0.755358 0.981862 0.873553 O\n0.755363 0.981864 0.373550 O\n0.773519 0.018131 0.126447 O\n0.773521 0.018129 0.626447 O\n0.150842 0.247624 0.541257 O\n0.150838 0.247624 0.041257 O\n0.903196 0.752367 0.458738 O\n0.903190 0.752369 0.958741 O\n0.650842 0.247609 0.332552 O\n0.650845 0.247618 0.832557 O\n0.403219 0.752384 0.667444 O\n0.403213 0.752383 0.167441 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-O-Sr-Ti",
"density": 4.648046601336079,
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"volume": 511.64960612654284,
"volume_molar": 8.558960966368332,
"formula_full": "Sr8 Ti4 Mn4 O20",
"formula_reduced": "Sr2TiMnO5",
"formula_anonymous": "ABC2D5",
"energy": -291.56404188,
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"energy_above_hull": null,
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"energy_uncorrected": -271.15204188,
"band_gap": 1.0056000000000005,
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"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.232000Z",
"spacegroup": 46
},
{
"id": "mp-1218686",
"created_at": "2022-09-04T14:40:51.997865Z",
"structure_string": "Sr4 Ti2 Mn2 O12\n1.0\n3.893268 0.000000 3.893268\n0.000000 3.893268 3.893268\n-3.893268 -3.893268 7.786536\nSr Ti Mn O\n4 2 2 12\ndirect\n0.625000 0.625000 0.125000 Sr\n0.125000 0.125000 0.625000 Sr\n0.875000 0.875000 0.375000 Sr\n0.375000 0.375000 0.875000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.373730 0.373730 0.373730 O\n0.873730 0.873730 0.873730 O\n0.126270 0.126270 0.126270 O\n0.626270 0.626270 0.626270 O\n0.126270 0.621190 0.126270 O\n0.626270 0.121190 0.626270 O\n0.373730 0.878810 0.373730 O\n0.873730 0.378810 0.873730 O\n0.621190 0.126270 0.126270 O\n0.121190 0.626270 0.626270 O\n0.878810 0.373730 0.373730 O\n0.378810 0.873730 0.873730 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-O-Sr-Ti",
"density": 5.262546270601034,
"density_atomic": 0.08472802902503086,
"volume": 236.04939510739095,
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"formula_full": "Sr4 Ti2 Mn2 O12",
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{
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{
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"elements": [
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"formula_full": "Sr8 Ti4 Mn4 O24",
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}
]
}