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{
"id": "mp-757739",
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"structure_string": "Sr6 Co6 O16\n1.0\n3.956806 3.967928 0.000000\n-3.956806 3.967928 0.000000\n0.000000 3.810203 11.343719\nSr Co O\n6 6 16\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.828503 0.341948 0.328255 Sr\n0.658052 0.171497 0.671745 Sr\n0.171497 0.658052 0.671745 Sr\n0.341948 0.828503 0.328255 Sr\n0.587194 0.587194 0.837408 Co\n0.412806 0.412806 0.162592 Co\n0.263418 0.263418 0.495589 Co\n0.086154 0.086154 0.821130 Co\n0.913846 0.913846 0.178870 Co\n0.736582 0.736582 0.504411 Co\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.143640 0.691815 0.157028 O\n0.166495 0.166495 0.145445 O\n0.664065 0.664065 0.176573 O\n0.500000 0.500000 0.500000 O\n0.308185 0.856360 0.842972 O\n0.691815 0.143640 0.157028 O\n0.500000 0.000000 0.500000 O\n0.302502 0.302502 0.334793 O\n0.880036 0.880036 0.350837 O\n0.119964 0.119964 0.649163 O\n0.697498 0.697498 0.665207 O\n0.833505 0.833505 0.854555 O\n0.335935 0.335935 0.823427 O\n0.856360 0.308185 0.842972 O\n",
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{
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"structure_string": "Sr6 Cr2 N6\n1.0\n3.914400 -6.779940 0.000000\n3.914400 6.779940 0.000000\n0.000000 0.000000 5.250894\nSr Cr N\n6 2 6\ndirect\n0.725376 0.083639 0.250000 Sr\n0.641736 0.725376 0.750000 Sr\n0.083639 0.358264 0.750000 Sr\n0.916361 0.641736 0.250000 Sr\n0.358264 0.274624 0.250000 Sr\n0.274624 0.916361 0.750000 Sr\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.685086 0.121983 0.750000 N\n0.563102 0.685086 0.250000 N\n0.121983 0.436898 0.250000 N\n0.878017 0.563102 0.750000 N\n0.436898 0.314914 0.750000 N\n0.314914 0.878017 0.250000 N\n",
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"elements": [
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"density": 4.25248097026338,
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"volume": 278.7111223700792,
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"formula_full": "Sr6 Cr2 N6",
"formula_reduced": "Sr3CrN3",
"formula_anonymous": "AB3C3",
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{
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"structure_string": "Sr6 Cr4 N8\n1.0\n7.123238 0.061732 -0.153350\n-5.350867 6.837763 0.000000\n-0.214782 -0.168076 5.597782\nSr Cr N\n6 4 8\ndirect\n0.245526 0.992874 0.052066 Sr\n0.754474 0.747347 0.447934 Sr\n0.754474 0.007126 0.947934 Sr\n0.245526 0.252653 0.552066 Sr\n0.000000 0.602000 0.750000 Sr\n0.000000 0.398000 0.250000 Sr\n0.583921 0.165793 0.577601 Cr\n0.416079 0.581873 0.922399 Cr\n0.416079 0.834207 0.422399 Cr\n0.583921 0.418127 0.077601 Cr\n0.259277 0.944787 0.523561 N\n0.740723 0.685510 0.976439 N\n0.740723 0.055213 0.476439 N\n0.259277 0.314490 0.023561 N\n0.642948 0.275005 0.886567 N\n0.357052 0.632058 0.613433 N\n0.357052 0.724995 0.113433 N\n0.642948 0.367942 0.386567 N\n",
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"elements": [
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"volume": 274.1371699159869,
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"formula_full": "Sr6 Cr4 N8",
"formula_reduced": "Sr3(CrN2)2",
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"energy": -128.86494496,
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},
{
"id": "mp-1277121",
"created_at": "2022-09-04T14:41:46.563682Z",
"structure_string": "Sr6 Cr4 O16\n1.0\n-2.208860 -4.758101 2.111995\n5.224463 -0.018909 5.412855\n-3.089917 4.737304 7.529852\nSr Cr O\n6 4 16\ndirect\n0.000990 0.000686 0.999001 Sr\n0.497974 0.499074 0.501274 Sr\n0.000530 0.596361 0.796176 Sr\n0.499650 0.092393 0.298094 Sr\n0.000296 0.407705 0.201843 Sr\n0.499498 0.903524 0.703911 Sr\n0.500651 0.687465 0.094533 Cr\n0.999204 0.812523 0.405518 Cr\n0.998837 0.189233 0.593847 Cr\n0.501012 0.310557 0.906292 Cr\n0.005284 0.639365 0.327691 O\n0.498215 0.149874 0.815927 O\n0.003225 0.350276 0.683869 O\n0.495783 0.861324 0.171633 O\n0.249256 0.786193 0.517065 O\n0.747893 0.286086 0.018967 O\n0.747971 0.789705 0.515412 O\n0.253688 0.283674 0.020676 O\n0.995390 0.035951 0.269145 O\n0.503133 0.534488 0.768276 O\n0.996722 0.965255 0.731836 O\n0.504247 0.463977 0.230777 O\n0.752150 0.213908 0.481047 O\n0.250396 0.713614 0.983185 O\n0.245994 0.216501 0.479282 O\n0.752011 0.710288 0.984725 O\n",
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"density": 4.372390977200684,
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"volume": 375.8645756933287,
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"formula_full": "Sr6 Cr4 O16",
"formula_reduced": "Sr3Cr2O8",
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"energy": -196.24855409,
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"updated_at": "2021-11-28T01:35:41.525000Z",
"spacegroup": 11
},
{
"id": "mp-1246582",
"created_at": "2022-09-04T14:43:18.436379Z",
"structure_string": "Sr6 Cr6 N10\n1.0\n5.687940 -0.008169 -0.000101\n-0.659436 7.164392 0.032763\n-1.970834 -2.880641 7.901351\nSr Cr N\n6 6 10\ndirect\n0.813401 0.420613 0.611321 Sr\n0.186599 0.579387 0.388679 Sr\n0.661885 0.868475 0.882402 Sr\n0.338115 0.131525 0.117598 Sr\n0.652337 0.679580 0.208614 Sr\n0.347663 0.320420 0.791386 Sr\n0.913999 0.323246 0.972952 Cr\n0.086001 0.676754 0.027048 Cr\n0.690991 0.960953 0.572307 Cr\n0.309009 0.039047 0.427693 Cr\n0.097229 0.887359 0.699700 Cr\n0.902771 0.112641 0.300300 Cr\n0.927494 0.113737 0.782252 N\n0.072506 0.886263 0.217748 N\n0.821714 0.728395 0.520242 N\n0.178286 0.271605 0.479758 N\n0.768307 0.530459 0.921966 N\n0.231693 0.469541 0.078034 N\n0.372577 0.938426 0.615975 N\n0.627423 0.061574 0.384025 N\n0.162421 0.785140 0.870930 N\n0.837579 0.214860 0.129070 N\n",
"nsites": 22,
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"elements": [
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"density": 5.034804230367679,
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"formula_full": "Sr6 Cr6 N10",
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{
"id": "mp-1372100",
"created_at": "2022-09-04T14:45:22.336580Z",
"structure_string": "Sr6 Cr6 O18\n1.0\n2.765769 -4.817957 0.000000\n2.765769 4.817957 0.000000\n0.000000 0.000000 13.685607\nSr Cr O\n6 6 18\ndirect\n0.666535 0.332703 0.907011 Sr\n0.003331 0.003136 0.750000 Sr\n0.003136 0.003331 0.250000 Sr\n0.666535 0.332703 0.592989 Sr\n0.332703 0.666535 0.407011 Sr\n0.332703 0.666535 0.092989 Sr\n0.676306 0.339133 0.155087 Cr\n0.005296 0.005296 0.000000 Cr\n0.005296 0.005296 0.500000 Cr\n0.676306 0.339133 0.344913 Cr\n0.339133 0.676306 0.844913 Cr\n0.339133 0.676306 0.655087 Cr\n0.319225 0.158965 0.418906 O\n0.319225 0.158965 0.081094 O\n0.512850 0.030155 0.250000 O\n0.825165 0.163867 0.417581 O\n0.825165 0.163867 0.082419 O\n0.513952 0.485334 0.250000 O\n0.984954 0.494162 0.250000 O\n0.828420 0.667229 0.418588 O\n0.828420 0.667229 0.081412 O\n0.158965 0.319225 0.918906 O\n0.158965 0.319225 0.581094 O\n0.030155 0.512850 0.750000 O\n0.485334 0.513952 0.750000 O\n0.163867 0.825165 0.917581 O\n0.163867 0.825165 0.582419 O\n0.494162 0.984954 0.750000 O\n0.667229 0.828420 0.581412 O\n0.667229 0.828420 0.918588 O\n",
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"formula_full": "Sr6 Cr6 O18",
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{
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"structure_string": "Sr6 Cr6 O18\n1.0\n2.752558 -4.767570 0.000000\n2.752558 4.767570 0.000000\n0.000000 0.000000 13.533804\nSr Cr O\n6 6 18\ndirect\n0.333333 0.666667 0.091220 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.408780 Sr\n0.666667 0.333333 0.591220 Sr\n0.666667 0.333333 0.908780 Sr\n0.333333 0.666667 0.842850 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.657150 Cr\n0.666667 0.333333 0.157150 Cr\n0.666667 0.333333 0.342850 Cr\n0.164331 0.328661 0.582407 O\n0.164331 0.328661 0.917593 O\n0.487464 0.512536 0.750000 O\n0.671339 0.835669 0.582407 O\n0.671339 0.835669 0.917593 O\n0.025072 0.512536 0.750000 O\n0.487464 0.974928 0.750000 O\n0.164331 0.835669 0.582407 O\n0.164331 0.835669 0.917593 O\n0.835669 0.164331 0.082407 O\n0.835669 0.164331 0.417593 O\n0.512536 0.025072 0.250000 O\n0.974928 0.487464 0.250000 O\n0.328661 0.164331 0.082407 O\n0.328661 0.164331 0.417593 O\n0.512536 0.487464 0.250000 O\n0.835669 0.671339 0.417593 O\n0.835669 0.671339 0.082407 O\n",
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"formula_full": "Sr6 Cr6 O18",
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},
{
"id": "mp-761337",
"created_at": "2022-09-04T14:45:31.420715Z",
"structure_string": "Sr6 Cr6 O18\n1.0\n5.531538 0.000000 0.000000\n2.760159 -4.817954 0.000000\n0.002922 -0.000065 -13.685607\nSr Cr O\n6 6 18\ndirect\n0.332686 0.333849 0.907388 Sr\n0.003119 0.000213 0.750060 Sr\n0.004332 0.000481 0.250042 Sr\n0.332640 0.333684 0.593385 Sr\n0.666389 0.666223 0.406886 Sr\n0.666517 0.666566 0.093365 Sr\n0.339116 0.337189 0.155464 Cr\n0.005636 0.999303 0.000005 Cr\n0.005070 0.999144 0.499876 Cr\n0.338695 0.337177 0.344747 Cr\n0.676473 0.663054 0.844558 Cr\n0.676193 0.662916 0.655334 Cr\n0.158947 0.160277 0.419283 O\n0.160042 0.160647 0.080327 O\n0.030137 0.482713 0.249831 O\n0.163850 0.661315 0.417958 O\n0.165041 0.661489 0.081903 O\n0.485317 0.028636 0.249909 O\n0.494144 0.490810 0.250043 O\n0.667212 0.161208 0.418964 O\n0.668097 0.161202 0.081077 O\n0.321151 0.839091 0.920393 O\n0.320183 0.838807 0.579641 O\n0.512068 0.517543 0.750068 O\n0.513027 0.971898 0.749981 O\n0.827321 0.338355 0.917897 O\n0.826014 0.338700 0.582046 O\n0.983832 0.509908 0.749818 O\n0.827822 0.838636 0.581010 O\n0.829156 0.838539 0.918736 O\n",
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"density": 5.124997657756186,
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"formula_full": "Sr6 Cr6 O18",
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},
{
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"created_at": "2022-09-04T14:41:22.229306Z",
"structure_string": "Sr6 Cu16 Sn8\n1.0\n4.690757 -8.124630 0.000000\n4.690757 8.124630 0.000000\n0.000000 0.000000 7.975978\nSr Cu Sn\n6 16 8\ndirect\n0.474411 0.948822 0.499438 Sr\n0.051178 0.525589 0.499438 Sr\n0.474411 0.525589 0.499438 Sr\n0.525589 0.051178 0.999438 Sr\n0.948822 0.474411 0.999438 Sr\n0.525589 0.474411 0.999438 Sr\n0.839028 0.678057 0.672677 Cu\n0.321943 0.160972 0.672677 Cu\n0.839028 0.160972 0.672677 Cu\n0.160972 0.321943 0.172677 Cu\n0.678057 0.839028 0.172677 Cu\n0.160972 0.839028 0.172677 Cu\n0.902044 0.804087 0.979680 Cu\n0.195913 0.097956 0.979680 Cu\n0.902044 0.097956 0.979680 Cu\n0.097956 0.195913 0.479680 Cu\n0.804087 0.902044 0.479680 Cu\n0.097956 0.902044 0.479680 Cu\n0.666667 0.333333 0.335215 Cu\n0.333333 0.666667 0.835215 Cu\n0.000000 0.000000 0.226352 Cu\n0.000000 0.000000 0.726352 Cu\n0.834602 0.669204 0.294694 Sn\n0.330796 0.165398 0.294694 Sn\n0.834602 0.165398 0.294694 Sn\n0.165398 0.330796 0.794694 Sn\n0.669204 0.834602 0.794694 Sn\n0.165398 0.834602 0.794694 Sn\n0.666667 0.333333 0.681684 Sn\n0.333333 0.666667 0.181684 Sn\n",
"nsites": 30,
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"elements": [
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],
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"density": 6.807072337134221,
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"formula_full": "Sr6 Cu16 Sn8",
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{
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"created_at": "2022-09-04T14:47:33.851862Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n4.890439 4.730182 0.000000\n-4.890439 4.730182 0.000000\n0.000000 0.124031 6.766276\nSr Cu Ir O\n6 2 2 12\ndirect\n0.601225 0.398775 0.750000 Sr\n0.398775 0.601225 0.250000 Sr\n0.108066 0.258217 0.620310 Sr\n0.741783 0.891934 0.879690 Sr\n0.891934 0.741783 0.379690 Sr\n0.258217 0.108066 0.120310 Sr\n0.808410 0.191590 0.250000 Cu\n0.191590 0.808410 0.750000 Cu\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.782861 0.101901 0.536795 O\n0.898099 0.217139 0.963205 O\n0.217139 0.898099 0.463205 O\n0.101901 0.782861 0.036795 O\n0.604669 0.970450 0.217148 O\n0.029550 0.395331 0.282852 O\n0.395331 0.029550 0.782852 O\n0.970450 0.604669 0.717148 O\n0.428460 0.278166 0.429910 O\n0.721834 0.571540 0.070090 O\n0.571540 0.721834 0.570090 O\n0.278166 0.428460 0.929910 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Ir-O-Sr",
"density": 6.520485831626734,
"density_atomic": 0.0702776577939664,
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"formula_full": "Sr6 Cu2 Ir2 O12",
"formula_reduced": "Sr3CuIrO6",
"formula_anonymous": "ABC3D6",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -137.00715095,
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"updated_at": "2021-11-28T01:38:16.175000Z",
"spacegroup": 15
},
{
"id": "mp-1246848",
"created_at": "2022-09-04T14:41:51.481900Z",
"structure_string": "Sr6 Cu2 N6\n1.0\n7.575567 0.000644 0.000000\n-3.787232 6.559522 0.000000\n0.000000 0.000000 5.386219\nSr Cu N\n6 2 6\ndirect\n0.924047 0.638846 0.250000 Sr\n0.714196 0.075886 0.250000 Sr\n0.360522 0.285022 0.250000 Sr\n0.075953 0.361154 0.750000 Sr\n0.285804 0.924114 0.750000 Sr\n0.639478 0.714978 0.750000 Sr\n0.666263 0.333343 0.750000 Cu\n0.333737 0.666657 0.250000 Cu\n0.901512 0.595257 0.750000 N\n0.693784 0.098438 0.750000 N\n0.404045 0.305785 0.750000 N\n0.098488 0.404743 0.250000 N\n0.306216 0.901562 0.250000 N\n0.595955 0.694215 0.250000 N\n",
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"elements": [
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],
"chemical_system": "Cu-N-Sr",
"density": 4.571269463372725,
"density_atomic": 0.05230405695710351,
"volume": 267.6656614128789,
"volume_molar": 11.513716354620408,
"formula_full": "Sr6 Cu2 N6",
"formula_reduced": "Sr3CuN3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:35:35.908000Z",
"spacegroup": 176
},
{
"id": "mp-6595",
"created_at": "2022-09-04T14:42:49.726593Z",
"structure_string": "Sr6 Cu2 Pt2 O12\n1.0\n4.920478 4.741519 0.000000\n-4.920478 4.741519 0.000000\n0.000000 0.135915 6.759076\nSr Cu Pt O\n6 2 2 12\ndirect\n0.098089 0.901911 0.750000 Sr\n0.901911 0.098089 0.250000 Sr\n0.759473 0.610174 0.122794 Sr\n0.389826 0.240527 0.377206 Sr\n0.240527 0.389826 0.877206 Sr\n0.610174 0.759473 0.622794 Sr\n0.693858 0.306142 0.750000 Cu\n0.306142 0.693858 0.250000 Cu\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.282022 0.606861 0.536687 O\n0.393139 0.717978 0.963313 O\n0.717978 0.393139 0.463313 O\n0.606861 0.282022 0.036687 O\n0.077962 0.217903 0.568968 O\n0.782097 0.922038 0.931032 O\n0.922038 0.782097 0.431032 O\n0.217903 0.077962 0.068968 O\n0.104001 0.478193 0.214848 O\n0.521807 0.895999 0.285152 O\n0.478193 0.104001 0.714848 O\n0.895999 0.521807 0.785152 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Cu-O-Pt-Sr",
"density": 6.502260654613771,
"density_atomic": 0.06975583887711287,
"volume": 315.38578496284526,
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"formula_full": "Sr6 Cu2 Pt2 O12",
"formula_reduced": "Sr3CuPtO6",
"formula_anonymous": "ABC3D6",
"energy": -139.08772382,
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"total_magnetization": 1.9992678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.587000Z",
"spacegroup": 15
}
]
}